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-methoxybenzenesulfonamide

C31H37ClF2N6O4S — CID 164769243

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-methoxybenzenesulfonamide

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-methoxybenzenesulfonamide (PubChem CID 164769243) has the molecular formula C31H37ClF2N6O4S and a molecular weight of 663.19 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-methoxybenzenesulfonamide.

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-methoxybenzenesulfonamide
• PubChem CID: 164769243
• Molecular Formula: C31H37ClF2N6O4S
• Molecular Weight: 663.19 g/mol
• Exact Mass: 662.23
• 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-methoxybenzenesulfonamide
• SMILES: COCCNC1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5cc(OC)ccc5Cl)cc4F)nn(C(C)C)c23)CC1
• InChI: InChI=1S/C31H37ClF2N6O4S/c1-17(2)40-30-22(18-5-7-19(8-6-18)36-11-12-43-3)16-37-31(35)28(30)29(38-40)21-14-25(34)26(15-24(21)33)39-45(41,42)27-13-20(44-4)9-10-23(27)32/h9-10,13-19,36,39H,5-8,11-12H2,1-4H3,(H2,35,37)
• InChIKey: QXANSWDKPBRNRJ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 133.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.19
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-methoxybenzenesulfonamide?

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-methoxybenzenesulfonamide (CID 164769243) 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-methoxybenzenesulfonamide.

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-methoxybenzenesulfonamide?

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-methoxybenzenesulfonamide is COCCNC1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5cc(OC)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-methoxybenzenesulfonamide?

The InChIKey is QXANSWDKPBRNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF2N6O4S/c1-17(2)40-30-22(18-5-7-19(8-6-18)36-11-12-43-3)16-37-31(35)28(30)29(38-40)21-14-25(34)26(15-24(21)33)39-45(41,42)27-13-20(44-4)9-10-23(27)32/h9-10,13-19,36,39H,5-8,11-12H2,1-4H3,(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-methoxybenzenesulfonamide?

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-methoxybenzenesulfonamide has a molecular weight of 663.19 g/mol, XLogP of 6.26, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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-methoxybenzenesulfonamide is sourced from PubChem (CID 164769243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).