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

C30H20FN7O2 — CID 136942751

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

N-[5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 136942751) has the molecular formula C30H20FN7O2 and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
• PubChem CID: 136942751
• Molecular Formula: C30H20FN7O2
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.17
• IUPAC Name: N-[5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccoc6)cccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C30H20FN7O2/c31-26-25-23(37-38-29(25)30-35-22-8-4-7-21(28(22)36-30)18-9-10-40-16-18)15-33-27(26)19-12-20(14-32-13-19)34-24(39)11-17-5-2-1-3-6-17/h1-10,12-16H,11H2,(H,34,39)(H,35,36)(H,37,38)
• InChIKey: PSPMIFWSXMPRJD-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 125.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 136942751) is N-[5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.

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

The canonical SMILES for N-[5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccoc6)cccc5[nH]4)c3c2F)c1.

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

The InChIKey is PSPMIFWSXMPRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20FN7O2/c31-26-25-23(37-38-29(25)30-35-22-8-4-7-21(28(22)36-30)18-9-10-40-16-18)15-33-27(26)19-12-20(14-32-13-19)34-24(39)11-17-5-2-1-3-6-17/h1-10,12-16H,11H2,(H,34,39)(H,35,36)(H,37,38).

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

N-[5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 529.54 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 136942751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).