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Bamocaftor

CAT: 0127-BUP08347-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08347-01Size:5 mg
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CAS Number
2204245-48-5
Synonyms
VX-659
Purity
=98%
Smiles
C[C@@H]1CN(c2nc(ccc2C(=O)NS(=O)(=O)c2ccccc2)-n2ccc(OCCC3(CC3)C(F)(F)F)n2)C(C)(C)C1

Chemical Information

Bamocaftor

Bamocaftor (VX-659) is under investigation in clinical trial NCT03224351 (A Study Evaluating the Safety and Efficacy of VX-659 Combination Therapy in Subjects With Cystic Fibrosis).

CAS Number2204245-48-5
PubChem CID134393443
IUPAC NameN-(benzenesulfonyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
Molecular FormulaC28H32F3N5O4S
Molecular Weight591.6
XLogP5.9
Topological Polar Surface Area115
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity1040
SMILES
C[C@H]1CC(N(C1)C2=C(C=CC(=N2)N3C=CC(=N3)OCCC4(CC4)C(F)(F)F)C(=O)NS(=O)(=O)C5=CC=CC=C5)(C)C
InChI
InChI=1S/C28H32F3N5O4S/c1-19-17-26(2,3)35(18-19)24-21(25(37)34-41(38,39)20-7-5-4-6-8-20)9-10-22(32-24)36-15-11-23(33-36)40-16-14-27(12-13-27)28(29,30)31/h4-11,15,19H,12-14,16-18H2,1-3H3,(H,34,37)/t19-/m0/s1
InChIKey
IGEOJNMYRZUKIK-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of Bamocaftor
CAS: 2204245-48-5
CID: 134393443
Formula: C28H32F3N5O4S
MW: 591.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight591.6
XLogP35.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass591.21271018
Monoisotopic Mass591.21271018
Topological Polar Surface Area115 Ų
Heavy Atom Count41
Formal Charge0
Complexity1040
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
GTR19195460-01Bamocaftor
HY-126394BBamocaftor (potassium)

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