N-[5-[7-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

C33H31F2N7O3S — CID 162265040

About N-[5-[7-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

N-[5-[7-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 162265040) has the molecular formula C33H31F2N7O3S and a molecular weight of 643.72 g/mol. Its IUPAC name is N-[5-[7-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[5-[7-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• PubChem CID: 162265040
• Molecular Formula: C33H31F2N7O3S
• Molecular Weight: 643.72 g/mol
• Exact Mass: 643.22
• IUPAC Name: N-[5-[7-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C33H31F2N7O3S/c1-33(2,3)15-27(43)38-23-12-21(16-36-17-23)19-13-24-29(25(35)14-19)41-42-30(24)32-39-26-5-7-37-28(31(26)40-32)20-9-18(10-22(34)11-20)6-8-46(4,44)45/h5,7,9-14,16-17H,6,8,15H2,1-4H3,(H,38,43)(H,39,40)(H,41,42)
• InChIKey: ZZUCKSFZRZQBAQ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 146.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.72
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[5-[7-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 162265040) is N-[5-[7-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[5-[7-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[5-[7-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1.

What is the InChIKey of N-[5-[7-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The InChIKey is ZZUCKSFZRZQBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N7O3S/c1-33(2,3)15-27(43)38-23-12-21(16-36-17-23)19-13-24-29(25(35)14-19)41-42-30(24)32-39-26-5-7-37-28(31(26)40-32)20-9-18(10-22(34)11-20)6-8-46(4,44)45/h5,7,9-14,16-17H,6,8,15H2,1-4H3,(H,38,43)(H,39,40)(H,41,42).

What are the key properties of N-[5-[7-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

N-[5-[7-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 643.72 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 162265040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).