N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

C32H35F3N8O3S — CID 175683022

About N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 175683022) has the molecular formula C32H35F3N8O3S and a molecular weight of 668.75 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
• PubChem CID: 175683022
• Molecular Formula: C32H35F3N8O3S
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.25
• IUPAC Name: N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
• SMILES: C[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCC(N(C)C)C5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C32H35F3N8O3S/c1-18(19-5-8-22(33)9-6-19)46-27-13-20(7-12-26(27)40-47(44,45)32(34)35)29-28-30(42(4)39-29)25(16-37-31(28)36)21-15-38-43(17-21)24-11-10-23(14-24)41(2)3/h5-9,12-13,15-18,23-24,32,40H,10-11,14H2,1-4H3,(H2,36,37)/t18-,23?,24?/m0/s1
• InChIKey: CBYBYQHFNBGFNN-BIOCXDLKSA-N
• XLogP: 5.98
• TPSA: 133.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

The IUPAC name of N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 175683022) is N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.

What is the SMILES notation for N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

The canonical SMILES for N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is C[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCC(N(C)C)C5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.

What is the InChIKey of N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

The InChIKey is CBYBYQHFNBGFNN-BIOCXDLKSA-N. The full InChI is InChI=1S/C32H35F3N8O3S/c1-18(19-5-8-22(33)9-6-19)46-27-13-20(7-12-26(27)40-47(44,45)32(34)35)29-28-30(42(4)39-29)25(16-37-31(28)36)21-15-38-43(17-21)24-11-10-23(14-24)41(2)3/h5-9,12-13,15-18,23-24,32,40H,10-11,14H2,1-4H3,(H2,36,37)/t18-,23?,24?/m0/s1.

What are the key properties of N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 668.75 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 175683022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).