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Icenticaftor

CAT: 0607-BA6624-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6624-1Size:1 mg
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CAS Number
1334546-77-8
Form
A solid
Molecular Formula
C12H13F6N3O3
Molecular Weight
361.24
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Icenticaftor

Icenticaftor is a small molecule drug. The usage of the INN stem '-caftor' in the name indicates that Icenticaftor is a Cystic fibrosis transmembrane regulator (CFTR) protein modulator, corrector, and amplifier. Icenticaftor is under investigation in clinical trial NCT04396366 (Study of Safety, Tolerability, Pharmacokinetics and Pharmacodynamics of QBW251 in Subjects With Bronchiectasis). Icenticaftor has a monoisotopic molecular weight of 361.09 Da.

CAS Number1334546-77-8
PubChem CID58442344
IUPAC Name3-amino-6-methoxy-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide
Molecular FormulaC12H13F6N3O3
Molecular Weight361.24
XLogP2.2
Topological Polar Surface Area97.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity458
SMILES
C[C@](CNC(=O)C1=C(C=C(C(=N1)OC)C(F)(F)F)N)(C(F)(F)F)O
InChI
InChI=1S/C12H13F6N3O3/c1-10(23,12(16,17)18)4-20-8(22)7-6(19)3-5(11(13,14)15)9(21-7)24-2/h3,23H,4,19H2,1-2H3,(H,20,22)/t10-/m0/s1
InChIKey
USHQRIKZLHNPQR-JTQLQIEISA-N
Chemical Structure
2D Structure
2D structure of Icenticaftor
CAS: 1334546-77-8
CID: 58442344
Formula: C12H13F6N3O3
MW: 361.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight361.24
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass361.08611026
Monoisotopic Mass361.08611026
Topological Polar Surface Area97.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity458
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3617236-01Icenticaftor
C14572-25mgIcenticaftor (QBW251)

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