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

C31H28F2N8O3S — CID 157437595

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

N-[5-[4-fluoro-3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 157437595) has the molecular formula C31H28F2N8O3S and a molecular weight of 630.68 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-[4-fluoro-3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
• PubChem CID: 157437595
• Molecular Formula: C31H28F2N8O3S
• Molecular Weight: 630.68 g/mol
• Exact Mass: 630.20
• IUPAC Name: N-[5-[4-fluoro-3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cncc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C31H28F2N8O3S/c1-16(2)6-25(42)37-21-10-19(11-34-12-21)28-27(33)26-23(15-36-28)40-41-30(26)31-38-24-14-35-13-22(29(24)39-31)18-7-17(8-20(32)9-18)4-5-45(3,43)44/h7-16H,4-6H2,1-3H3,(H,37,42)(H,38,39)(H,40,41)
• InChIKey: BRHFEKNJMCQPDA-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 159.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-fluoro-3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 157437595) is N-[5-[4-fluoro-3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.

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

The canonical SMILES for N-[5-[4-fluoro-3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cncc5[nH]4)c3c2F)c1.

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

The InChIKey is BRHFEKNJMCQPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N8O3S/c1-16(2)6-25(42)37-21-10-19(11-34-12-21)28-27(33)26-23(15-36-28)40-41-30(26)31-38-24-14-35-13-22(29(24)39-31)18-7-17(8-20(32)9-18)4-5-45(3,43)44/h7-16H,4-6H2,1-3H3,(H,37,42)(H,38,39)(H,40,41).

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

N-[5-[4-fluoro-3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 630.68 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-fluoro-3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 157437595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).