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

C31H35F5N6O3S — CID 164769222

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

N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 164769222) has the molecular formula C31H35F5N6O3S and a molecular weight of 666.72 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]-3-(trifluoromethyl)benzenesulfonamide.

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]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 164769222
• Molecular Formula: C31H35F5N6O3S
• Molecular Weight: 666.72 g/mol
• Exact Mass: 666.24
• IUPAC Name: N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: COCCNC1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5cccc(C(F)(F)F)c5)cc4F)nn(C(C)C)c23)CC1
• InChI: InChI=1S/C31H35F5N6O3S/c1-17(2)42-29-23(18-7-9-20(10-8-18)38-11-12-45-3)16-39-30(37)27(29)28(40-42)22-14-25(33)26(15-24(22)32)41-46(43,44)21-6-4-5-19(13-21)31(34,35)36/h4-6,13-18,20,38,41H,7-12H2,1-3H3,(H2,37,39)
• InChIKey: HDZPTLSTIWAUSV-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.72
LogP ≤ 5	6.62
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]-3-(trifluoromethyl)benzenesulfonamide?

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]-3-(trifluoromethyl)benzenesulfonamide (CID 164769222) is N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-3-(trifluoromethyl)benzenesulfonamide.

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]-3-(trifluoromethyl)benzenesulfonamide?

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]-3-(trifluoromethyl)benzenesulfonamide is COCCNC1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5cccc(C(F)(F)F)c5)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]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is HDZPTLSTIWAUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F5N6O3S/c1-17(2)42-29-23(18-7-9-20(10-8-18)38-11-12-45-3)16-39-30(37)27(29)28(40-42)22-14-25(33)26(15-24(22)32)41-46(43,44)21-6-4-5-19(13-21)31(34,35)36/h4-6,13-18,20,38,41H,7-12H2,1-3H3,(H2,37,39).

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]-3-(trifluoromethyl)benzenesulfonamide?

N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 666.72 g/mol, XLogP of 6.62, 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]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 164769222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).