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

C28H31F3N6O2S — CID 167068310

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

N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide (PubChem CID 167068310) has the molecular formula C28H31F3N6O2S and a molecular weight of 572.66 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]-1-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide
• PubChem CID: 167068310
• Molecular Formula: C28H31F3N6O2S
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.22
• IUPAC Name: N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide
• SMILES: CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)Cc3ccc(F)cc3)cc2F)c2c(N)ncc(C3CCC(N)CC3)c21
• InChI: InChI=1S/C28H31F3N6O2S/c1-15(2)37-27-21(17-5-9-19(32)10-6-17)13-34-28(33)25(27)26(35-37)20-11-23(31)24(12-22(20)30)36-40(38,39)14-16-3-7-18(29)8-4-16/h3-4,7-8,11-13,15,17,19,36H,5-6,9-10,14,32H2,1-2H3,(H2,33,34)
• InChIKey: WTAMXTKMINHHDS-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 128.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-1-(4-fluorophenyl)methanesulfonamide?

The IUPAC name of N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide (CID 167068310) is N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide.

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]-1-(4-fluorophenyl)methanesulfonamide?

The canonical SMILES for N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide is CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)Cc3ccc(F)cc3)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]-1-(4-fluorophenyl)methanesulfonamide?

The InChIKey is WTAMXTKMINHHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O2S/c1-15(2)37-27-21(17-5-9-19(32)10-6-17)13-34-28(33)25(27)26(35-37)20-11-23(31)24(12-22(20)30)36-40(38,39)14-16-3-7-18(29)8-4-16/h3-4,7-8,11-13,15,17,19,36H,5-6,9-10,14,32H2,1-2H3,(H2,33,34).

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]-1-(4-fluorophenyl)methanesulfonamide?

N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide has a molecular weight of 572.66 g/mol, XLogP of 5.61, 7 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-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 167068310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).