N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide

C29H23F2N7O — CID 136942508

About N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 136942508) has the molecular formula C29H23F2N7O and a molecular weight of 523.55 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
• PubChem CID: 136942508
• Molecular Formula: C29H23F2N7O
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.19
• IUPAC Name: N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccccc6F)cccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C29H23F2N7O/c1-15(2)10-23(39)34-17-11-16(12-32-13-17)26-25(31)24-22(14-33-26)37-38-28(24)29-35-21-9-5-7-19(27(21)36-29)18-6-3-4-8-20(18)30/h3-9,11-15H,10H2,1-2H3,(H,34,39)(H,35,36)(H,37,38)
• InChIKey: KFJWCIIZEDCZTD-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 136942508) is N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-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-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?

The canonical SMILES for N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccccc6F)cccc5[nH]4)c3c2F)c1.

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

The InChIKey is KFJWCIIZEDCZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N7O/c1-15(2)10-23(39)34-17-11-16(12-32-13-17)26-25(31)24-22(14-33-26)37-38-28(24)29-35-21-9-5-7-19(27(21)36-29)18-6-3-4-8-20(18)30/h3-9,11-15H,10H2,1-2H3,(H,34,39)(H,35,36)(H,37,38).

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

N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 523.55 g/mol, XLogP of 6.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 136942508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).