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

C31H34Cl2F2N6O3S — CID 169294806

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

N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2,5-dichlorobenzenesulfonamide (PubChem CID 169294806) has the molecular formula C31H34Cl2F2N6O3S and a molecular weight of 679.62 g/mol. Its IUPAC name is N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2,5-dichlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2,5-dichlorobenzenesulfonamide
• PubChem CID: 169294806
• Molecular Formula: C31H34Cl2F2N6O3S
• Molecular Weight: 679.62 g/mol
• Exact Mass: 678.18
• IUPAC Name: N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2,5-dichlorobenzenesulfonamide
• SMILES: CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2F)c2c(N)ncc(C3CCC(N4CCOCC4)CC3)c21
• InChI: InChI=1S/C31H34Cl2F2N6O3S/c1-17(2)41-30-22(18-3-6-20(7-4-18)40-9-11-44-12-10-40)16-37-31(36)28(30)29(38-41)21-14-25(35)26(15-24(21)34)39-45(42,43)27-13-19(32)5-8-23(27)33/h5,8,13-18,20,39H,3-4,6-7,9-12H2,1-2H3,(H2,36,37)
• InChIKey: CKMSPRQSQTUTLH-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.62
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2,5-dichlorobenzenesulfonamide (CID 169294806) is N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2,5-dichlorobenzenesulfonamide.

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

The canonical SMILES for N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2,5-dichlorobenzenesulfonamide is CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2F)c2c(N)ncc(C3CCC(N4CCOCC4)CC3)c21.

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

The InChIKey is CKMSPRQSQTUTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2F2N6O3S/c1-17(2)41-30-22(18-3-6-20(7-4-18)40-9-11-44-12-10-40)16-37-31(36)28(30)29(38-41)21-14-25(35)26(15-24(21)34)39-45(42,43)27-13-19(32)5-8-23(27)33/h5,8,13-18,20,39H,3-4,6-7,9-12H2,1-2H3,(H2,36,37).

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

N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2,5-dichlorobenzenesulfonamide has a molecular weight of 679.62 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 169294806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).