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

C31H19F2N7O — CID 136942464

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

N-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 136942464) has the molecular formula C31H19F2N7O and a molecular weight of 543.54 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]benzamide.

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]benzamide
• PubChem CID: 136942464
• Molecular Formula: C31H19F2N7O
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.16
• IUPAC Name: N-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• SMILES: O=C(Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2F)c1)c1ccccc1
• InChI: InChI=1S/C31H19F2N7O/c32-20-9-4-8-18(12-20)22-10-5-11-23-28(22)38-30(37-23)29-25-24(39-40-29)16-35-27(26(25)33)19-13-21(15-34-14-19)36-31(41)17-6-2-1-3-7-17/h1-16H,(H,36,41)(H,37,38)(H,39,40)
• InChIKey: GMZFPWYPNXUCDE-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	6.76
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]benzamide?

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]benzamide (CID 136942464) is N-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

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]benzamide?

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]benzamide is O=C(Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2F)c1)c1ccccc1.

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]benzamide?

The InChIKey is GMZFPWYPNXUCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F2N7O/c32-20-9-4-8-18(12-20)22-10-5-11-23-28(22)38-30(37-23)29-25-24(39-40-29)16-35-27(26(25)33)19-13-21(15-34-14-19)36-31(41)17-6-2-1-3-7-17/h1-16H,(H,36,41)(H,37,38)(H,39,40).

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]benzamide?

N-[5-[4-fluoro-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 543.54 g/mol, XLogP of 6.76, 5 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]benzamide is sourced from PubChem (CID 136942464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).