N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide

C29H28F3N7O4S — CID 168946493

About N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide

N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 168946493) has the molecular formula C29H28F3N7O4S and a molecular weight of 627.65 g/mol. Its IUPAC name is N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide
• PubChem CID: 168946493
• Molecular Formula: C29H28F3N7O4S
• Molecular Weight: 627.65 g/mol
• Exact Mass: 627.19
• IUPAC Name: N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide
• SMILES: Cn1nc(-c2ccc(NS(=O)(=O)C(F)F)c(OCc3ccc(F)cc3)c2)c2c(N)ncc(-c3cnn(C4CCOCC4)c3)c21
• InChI: InChI=1S/C29H28F3N7O4S/c1-38-27-22(19-13-35-39(15-19)21-8-10-42-11-9-21)14-34-28(33)25(27)26(36-38)18-4-7-23(37-44(40,41)29(31)32)24(12-18)43-16-17-2-5-20(30)6-3-17/h2-7,12-15,21,29,37H,8-11,16H2,1H3,(H2,33,34)
• InChIKey: NZGUQMHRVWVFHK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide?

The IUPAC name of N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 168946493) is N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide.

What is the SMILES notation for N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide?

The canonical SMILES for N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide is Cn1nc(-c2ccc(NS(=O)(=O)C(F)F)c(OCc3ccc(F)cc3)c2)c2c(N)ncc(-c3cnn(C4CCOCC4)c3)c21.

What is the InChIKey of N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide?

The InChIKey is NZGUQMHRVWVFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O4S/c1-38-27-22(19-13-35-39(15-19)21-8-10-42-11-9-21)14-34-28(33)25(27)26(36-38)18-4-7-23(37-44(40,41)29(31)32)24(12-18)43-16-17-2-5-20(30)6-3-17/h2-7,12-15,21,29,37H,8-11,16H2,1H3,(H2,33,34).

What are the key properties of N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide?

N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 627.65 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 168946493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).