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

C28H32F2N6O3S — CID 167068248

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

N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-3-methoxybenzenesulfonamide (PubChem CID 167068248) has the molecular formula C28H32F2N6O3S and a molecular weight of 570.67 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]-3-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-3-methoxybenzenesulfonamide
• PubChem CID: 167068248
• Molecular Formula: C28H32F2N6O3S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.22
• IUPAC Name: N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-3-methoxybenzenesulfonamide
• SMILES: COc1cccc(S(=O)(=O)Nc2cc(F)c(-c3nn(C(C)C)c4c(C5CCC(N)CC5)cnc(N)c34)cc2F)c1
• InChI: InChI=1S/C28H32F2N6O3S/c1-15(2)36-27-21(16-7-9-17(31)10-8-16)14-33-28(32)25(27)26(34-36)20-12-23(30)24(13-22(20)29)35-40(37,38)19-6-4-5-18(11-19)39-3/h4-6,11-17,35H,7-10,31H2,1-3H3,(H2,32,33)
• InChIKey: MARYGZGIGQOBEJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 138.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	5.33
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]-3-methoxybenzenesulfonamide?

The IUPAC name of N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-3-methoxybenzenesulfonamide (CID 167068248) is N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-3-methoxybenzenesulfonamide.

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]-3-methoxybenzenesulfonamide?

The canonical SMILES for N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-3-methoxybenzenesulfonamide is COc1cccc(S(=O)(=O)Nc2cc(F)c(-c3nn(C(C)C)c4c(C5CCC(N)CC5)cnc(N)c34)cc2F)c1.

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]-3-methoxybenzenesulfonamide?

The InChIKey is MARYGZGIGQOBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O3S/c1-15(2)36-27-21(16-7-9-17(31)10-8-16)14-33-28(32)25(27)26(34-36)20-12-23(30)24(13-22(20)29)35-40(37,38)19-6-4-5-18(11-19)39-3/h4-6,11-17,35H,7-10,31H2,1-3H3,(H2,32,33).

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]-3-methoxybenzenesulfonamide?

N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-3-methoxybenzenesulfonamide has a molecular weight of 570.67 g/mol, XLogP of 5.33, 7 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]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 167068248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).