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

C28H21F2N7O — CID 136942470

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

N-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 136942470) has the molecular formula C28H21F2N7O and a molecular weight of 509.52 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: N-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 136942470
• Molecular Formula: C28H21F2N7O
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.18
• IUPAC Name: N-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CCCC(=O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C28H21F2N7O/c1-2-5-22(38)33-18-11-16(12-31-13-18)25-24(30)23-21(14-32-25)36-37-27(23)28-34-20-9-4-8-19(26(20)35-28)15-6-3-7-17(29)10-15/h3-4,6-14H,2,5H2,1H3,(H,33,38)(H,34,35)(H,36,37)
• InChIKey: ZFWHQVLQDNGMNC-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	6.25
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-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of N-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (CID 136942470) is N-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for N-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for N-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is CCCC(=O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2F)c1.

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

The InChIKey is ZFWHQVLQDNGMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N7O/c1-2-5-22(38)33-18-11-16(12-31-13-18)25-24(30)23-21(14-32-25)36-37-27(23)28-34-20-9-4-8-19(26(20)35-28)15-6-3-7-17(29)10-15/h3-4,6-14H,2,5H2,1H3,(H,33,38)(H,34,35)(H,36,37).

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

N-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 509.52 g/mol, XLogP of 6.25, 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-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 136942470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).