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

C32H39F3N6O4S — CID 164769280

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

N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-ethoxy-2-fluorobenzenesulfonamide (PubChem CID 164769280) has the molecular formula C32H39F3N6O4S and a molecular weight of 660.76 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]-5-ethoxy-2-fluorobenzenesulfonamide.

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]-5-ethoxy-2-fluorobenzenesulfonamide
• PubChem CID: 164769280
• Molecular Formula: C32H39F3N6O4S
• Molecular Weight: 660.76 g/mol
• Exact Mass: 660.27
• IUPAC Name: N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-ethoxy-2-fluorobenzenesulfonamide
• SMILES: CCOc1ccc(F)c(S(=O)(=O)Nc2cc(F)c(-c3nn(C(C)C)c4c(C5CCC(NCCOC)CC5)cnc(N)c34)cc2F)c1
• InChI: InChI=1S/C32H39F3N6O4S/c1-5-45-21-10-11-24(33)28(14-21)46(42,43)40-27-16-25(34)22(15-26(27)35)30-29-31(41(39-30)18(2)3)23(17-38-32(29)36)19-6-8-20(9-7-19)37-12-13-44-4/h10-11,14-20,37,40H,5-9,12-13H2,1-4H3,(H2,36,38)
• InChIKey: DIJRKYNSEFLSOF-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 133.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.76
LogP ≤ 5	6.14
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]-5-ethoxy-2-fluorobenzenesulfonamide?

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]-5-ethoxy-2-fluorobenzenesulfonamide (CID 164769280) is N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-ethoxy-2-fluorobenzenesulfonamide.

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]-5-ethoxy-2-fluorobenzenesulfonamide?

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]-5-ethoxy-2-fluorobenzenesulfonamide is CCOc1ccc(F)c(S(=O)(=O)Nc2cc(F)c(-c3nn(C(C)C)c4c(C5CCC(NCCOC)CC5)cnc(N)c34)cc2F)c1.

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]-5-ethoxy-2-fluorobenzenesulfonamide?

The InChIKey is DIJRKYNSEFLSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N6O4S/c1-5-45-21-10-11-24(33)28(14-21)46(42,43)40-27-16-25(34)22(15-26(27)35)30-29-31(41(39-30)18(2)3)23(17-38-32(29)36)19-6-8-20(9-7-19)37-12-13-44-4/h10-11,14-20,37,40H,5-9,12-13H2,1-4H3,(H2,36,38).

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]-5-ethoxy-2-fluorobenzenesulfonamide?

N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-ethoxy-2-fluorobenzenesulfonamide has a molecular weight of 660.76 g/mol, XLogP of 6.14, 12 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]-5-ethoxy-2-fluorobenzenesulfonamide is sourced from PubChem (CID 164769280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).