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-ethylbenzenesulfonamide

C32H39ClF2N6O3S — CID 164769233

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-ethylbenzenesulfonamide

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-ethylbenzenesulfonamide (PubChem CID 164769233) has the molecular formula C32H39ClF2N6O3S and a molecular weight of 661.22 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-ethylbenzenesulfonamide.

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-ethylbenzenesulfonamide
• PubChem CID: 164769233
• Molecular Formula: C32H39ClF2N6O3S
• Molecular Weight: 661.22 g/mol
• Exact Mass: 660.25
• 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-ethylbenzenesulfonamide
• SMILES: CCc1ccc(Cl)c(S(=O)(=O)Nc2cc(F)c(-c3nn(C(C)C)c4c(C5CCC(NCCOC)CC5)cnc(N)c34)cc2F)c1
• InChI: InChI=1S/C32H39ClF2N6O3S/c1-5-19-6-11-24(33)28(14-19)45(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)20-7-9-21(10-8-20)37-12-13-44-4/h6,11,14-18,20-21,37,40H,5,7-10,12-13H2,1-4H3,(H2,36,38)
• InChIKey: AHDMZXBBDYBCFP-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.22
LogP ≤ 5	6.82
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-ethylbenzenesulfonamide?

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-ethylbenzenesulfonamide (CID 164769233) 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-ethylbenzenesulfonamide.

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-ethylbenzenesulfonamide?

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-ethylbenzenesulfonamide is CCc1ccc(Cl)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]-2-chloro-5-ethylbenzenesulfonamide?

The InChIKey is AHDMZXBBDYBCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClF2N6O3S/c1-5-19-6-11-24(33)28(14-19)45(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)20-7-9-21(10-8-20)37-12-13-44-4/h6,11,14-18,20-21,37,40H,5,7-10,12-13H2,1-4H3,(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]-2-chloro-5-ethylbenzenesulfonamide?

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-ethylbenzenesulfonamide has a molecular weight of 661.22 g/mol, XLogP of 6.82, 11 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-ethylbenzenesulfonamide is sourced from PubChem (CID 164769233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).