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Rodatristat

CAT: 0607-BA5060-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA5060-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1673568-73-4
Form
A solid
Molecular Formula
C27H27ClF3N5O3
Molecular Weight
561.98
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Rodatristat

an inhibitor of tryptophan hydroxylase-1; structure in first source

CAS Number1673568-73-4
PubChem CID117947705
IUPAC Name(3S)-8-[2-amino-6-[(1R)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
Molecular FormulaC27H27ClF3N5O3
Molecular Weight562.0
XLogP3.2
Topological Polar Surface Area114
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity840
SMILES
C1CN(CCC12C[C@H](NC2)C(=O)O)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F
InChI
InChI=1S/C27H27ClF3N5O3/c28-17-6-7-18(19(12-17)16-4-2-1-3-5-16)23(27(29,30)31)39-22-13-21(34-25(32)35-22)36-10-8-26(9-11-36)14-20(24(37)38)33-15-26/h1-7,12-13,20,23,33H,8-11,14-15H2,(H,37,38)(H2,32,34,35)/t20-,23+/m0/s1
InChIKey
ZNSPHKJFQDEABI-NZQKXSOJSA-N
Chemical Structure
2D Structure
2D structure of Rodatristat
CAS: 1673568-73-4
CID: 117947705
Formula: C27H27ClF3N5O3
MW: 562.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.0
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass561.1754519
Monoisotopic Mass561.1754519
Topological Polar Surface Area114 Ų
Heavy Atom Count39
Formal Charge0
Complexity840
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
TRC-R323220-75MGRodatristat
HY-101124-01Rodatristat ethyl
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A18820-5Rodatristat 5mg
AR-R11315-01Rodatristat-Ethyl
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A18820-50Rodatristat 50mg
A18820-25Rodatristat 25mg
A18820-1Rodatristat 1mg
AR-R11314-01Rodatristat-d5

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