N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-methylbenzenesulfonamide

C31H37ClF2N6O3S — CID 169294854

About N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-methylbenzenesulfonamide

N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-methylbenzenesulfonamide (PubChem CID 169294854) has the molecular formula C31H37ClF2N6O3S and a molecular weight of 647.19 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-methylbenzenesulfonamide
• PubChem CID: 169294854
• Molecular Formula: C31H37ClF2N6O3S
• Molecular Weight: 647.19 g/mol
• Exact Mass: 646.23
• IUPAC Name: N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-methylbenzenesulfonamide
• SMILES: COCCNC1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5cc(C)ccc5Cl)cc4F)nn(C(C)C)c23)CC1
• InChI: InChI=1S/C31H37ClF2N6O3S/c1-17(2)40-30-22(19-6-8-20(9-7-19)36-11-12-43-4)16-37-31(35)28(30)29(38-40)21-14-25(34)26(15-24(21)33)39-44(41,42)27-13-18(3)5-10-23(27)32/h5,10,13-17,19-20,36,39H,6-9,11-12H2,1-4H3,(H2,35,37)
• InChIKey: HTCNFNZZEDYSPL-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.19
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-methylbenzenesulfonamide?

The IUPAC name of N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-methylbenzenesulfonamide (CID 169294854) is N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-methylbenzenesulfonamide.

What is the SMILES notation for N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-methylbenzenesulfonamide?

The canonical SMILES for N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-methylbenzenesulfonamide is COCCNC1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5cc(C)ccc5Cl)cc4F)nn(C(C)C)c23)CC1.

What is the InChIKey of N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-methylbenzenesulfonamide?

The InChIKey is HTCNFNZZEDYSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF2N6O3S/c1-17(2)40-30-22(19-6-8-20(9-7-19)36-11-12-43-4)16-37-31(35)28(30)29(38-40)21-14-25(34)26(15-24(21)33)39-44(41,42)27-13-18(3)5-10-23(27)32/h5,10,13-17,19-20,36,39H,6-9,11-12H2,1-4H3,(H2,35,37).

What are the key properties of N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-methylbenzenesulfonamide?

N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-methylbenzenesulfonamide has a molecular weight of 647.19 g/mol, XLogP of 6.56, 10 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-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-methylbenzenesulfonamide is sourced from PubChem (CID 169294854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).