N-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide

C32H34ClF3N6O2S — CID 158463798

IUPACN-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide
SMILESCC(C)n1nc(-c2ccc(NS(=O)(=O)Cc3ccccc3Cl)c(F)c2)c2c(N)ncc(C3=CCC(NC4CC(F)(F)C4)CC3)c21
InChIInChI=1S/C32H34ClF3N6O2S/c1-18(2)42-30-24(19-7-10-22(11-8-19)39-23-14-32(35,36)15-23)16-38-31(37)28(30)29(40-42)20-9-12-27(26(34)13-20)41-45(43,44)17-21-5-3-4-6-25(21)33/h3-7,9,12-13,16,18,22-23,39,41H,8,10-11,14-15,17H2,1-2H3,(H2,37,38)
InChIKeyHFMQZKXPVJSDPK-UHFFFAOYSA-N
MW659.18 g/mol
LogP7.32
Rot. Bonds9

About N-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide

N-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide (PubChem CID 158463798) has the molecular formula C32H34ClF3N6O2S and a molecular weight of 659.18 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide
PubChem CID158463798
Molecular FormulaC32H34ClF3N6O2S
Molecular Weight659.18 g/mol
Exact Mass658.21
IUPAC NameN-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide
SMILESCC(C)n1nc(-c2ccc(NS(=O)(=O)Cc3ccccc3Cl)c(F)c2)c2c(N)ncc(C3=CCC(NC4CC(F)(F)C4)CC3)c21
InChIInChI=1S/C32H34ClF3N6O2S/c1-18(2)42-30-24(19-7-10-22(11-8-19)39-23-14-32(35,36)15-23)16-38-31(37)28(30)29(40-42)20-9-12-27(26(34)13-20)41-45(43,44)17-21-5-3-4-6-25(21)33/h3-7,9,12-13,16,18,22-23,39,41H,8,10-11,14-15,17H2,1-2H3,(H2,37,38)
InChIKeyHFMQZKXPVJSDPK-UHFFFAOYSA-N
XLogP7.32
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.18
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide?
The IUPAC name of N-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide (CID 158463798) is N-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide.
What is the SMILES notation for N-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide?
The canonical SMILES for N-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide is CC(C)n1nc(-c2ccc(NS(=O)(=O)Cc3ccccc3Cl)c(F)c2)c2c(N)ncc(C3=CCC(NC4CC(F)(F)C4)CC3)c21.
What is the InChIKey of N-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide?
The InChIKey is HFMQZKXPVJSDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N6O2S/c1-18(2)42-30-24(19-7-10-22(11-8-19)39-23-14-32(35,36)15-23)16-38-31(37)28(30)29(40-42)20-9-12-27(26(34)13-20)41-45(43,44)17-21-5-3-4-6-25(21)33/h3-7,9,12-13,16,18,22-23,39,41H,8,10-11,14-15,17H2,1-2H3,(H2,37,38).
What are the key properties of N-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide?
N-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide has a molecular weight of 659.18 g/mol, XLogP of 7.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[4-[(3,3-difluorocyclobutyl)amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-chlorophenyl)methanesulfonamide is sourced from PubChem (CID 158463798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).