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Nelociguat

CAT: 0607-BA5393-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA5393-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
625115-52-8
Form
A solid
Molecular Formula
C19H17FN8O2
Molecular Weight
408.39
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Nelociguat

Nelociguat is a member of the class of pyrazolopyridines that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl and 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl groups at positions 1 and 3, respectively. It is an active metabolite of riociguat and a soluble guanylate cyclase stimulator developed by Bayer for the treatment of erectile dysfunction and heart failure. It has a role as a vasodilator agent, an antihypertensive agent, a drug metabolite and a soluble guanylate cyclase activator. It is a carbamate ester, an aminopyrimidine, a pyrazolopyridine and a member of monofluorobenzenes.

CAS Number625115-52-8
PubChem CID11690019
IUPAC Namemethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
Molecular FormulaC19H17FN8O2
Molecular Weight408.4
XLogP1.4
Topological Polar Surface Area147
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity589
SMILES
COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N
InChI
InChI=1S/C19H17FN8O2/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)13-11-6-4-8-23-18(11)28(27-13)9-10-5-2-3-7-12(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26)
InChIKey
FTQHGWIXJSSWOY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nelociguat
CAS: 625115-52-8
CID: 11690019
Formula: C19H17FN8O2
MW: 408.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.4
XLogP31.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass408.14584998
Monoisotopic Mass408.14584998
Topological Polar Surface Area147 Ų
Heavy Atom Count30
Formal Charge0
Complexity589
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
319751Nelociguat
A20591-25Nelociguat 25mg
A20591-1000Nelociguat 1g
A20591-200Nelociguat 200mg
A20591-10Nelociguat 10mg
A20591-5Nelociguat 5mg
A20591-500Nelociguat 500mg
A20591-100Nelociguat 100mg
A20591-50Nelociguat 50mg
A20591-10mM-DNelociguat 10mM * 1mL in DMSO

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