N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-cyano-2-fluorobenzenesulfonamide

C28H28F3N7O2S — CID 167068314

About N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-cyano-2-fluorobenzenesulfonamide

N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-cyano-2-fluorobenzenesulfonamide (PubChem CID 167068314) has the molecular formula C28H28F3N7O2S and a molecular weight of 583.64 g/mol. Its IUPAC name is N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-cyano-2-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-cyano-2-fluorobenzenesulfonamide
• PubChem CID: 167068314
• Molecular Formula: C28H28F3N7O2S
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.20
• IUPAC Name: N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-cyano-2-fluorobenzenesulfonamide
• SMILES: CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3cc(C#N)ccc3F)cc2F)c2c(N)ncc(C3CCC(N)CC3)c21
• InChI: InChI=1S/C28H28F3N7O2S/c1-14(2)38-27-19(16-4-6-17(33)7-5-16)13-35-28(34)25(27)26(36-38)18-10-22(31)23(11-21(18)30)37-41(39,40)24-9-15(12-32)3-8-20(24)29/h3,8-11,13-14,16-17,37H,4-7,33H2,1-2H3,(H2,34,35)
• InChIKey: BDIHBZDTUWPDKT-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 152.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-cyano-2-fluorobenzenesulfonamide?

The IUPAC name of N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-cyano-2-fluorobenzenesulfonamide (CID 167068314) is N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-cyano-2-fluorobenzenesulfonamide.

What is the SMILES notation for N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-cyano-2-fluorobenzenesulfonamide?

The canonical SMILES for N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-cyano-2-fluorobenzenesulfonamide is CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3cc(C#N)ccc3F)cc2F)c2c(N)ncc(C3CCC(N)CC3)c21.

What is the InChIKey of N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-cyano-2-fluorobenzenesulfonamide?

The InChIKey is BDIHBZDTUWPDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2S/c1-14(2)38-27-19(16-4-6-17(33)7-5-16)13-35-28(34)25(27)26(36-38)18-10-22(31)23(11-21(18)30)37-41(39,40)24-9-15(12-32)3-8-20(24)29/h3,8-11,13-14,16-17,37H,4-7,33H2,1-2H3,(H2,34,35).

What are the key properties of N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-cyano-2-fluorobenzenesulfonamide?

N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-cyano-2-fluorobenzenesulfonamide has a molecular weight of 583.64 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-cyano-2-fluorobenzenesulfonamide is sourced from PubChem (CID 167068314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).