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

C31H21FN8O — CID 136942542

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

N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 136942542) has the molecular formula C31H21FN8O and a molecular weight of 540.56 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-(4-pyridin-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-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
• PubChem CID: 136942542
• Molecular Formula: C31H21FN8O
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.18
• IUPAC Name: N-[5-[4-fluoro-3-(4-pyridin-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(-c6cccnc6)cccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C31H21FN8O/c32-27-26-24(17-35-28(27)20-13-21(16-34-15-20)36-25(41)12-18-6-2-1-3-7-18)39-40-30(26)31-37-23-10-4-9-22(29(23)38-31)19-8-5-11-33-14-19/h1-11,13-17H,12H2,(H,36,41)(H,37,38)(H,39,40)
• InChIKey: HINLMKOMRPCUOX-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	5.95
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-pyridin-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-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 136942542) is N-[5-[4-fluoro-3-(4-pyridin-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-pyridin-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-pyridin-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(-c6cccnc6)cccc5[nH]4)c3c2F)c1.

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

The InChIKey is HINLMKOMRPCUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FN8O/c32-27-26-24(17-35-28(27)20-13-21(16-34-15-20)36-25(41)12-18-6-2-1-3-7-18)39-40-30(26)31-37-23-10-4-9-22(29(23)38-31)19-8-5-11-33-14-19/h1-11,13-17H,12H2,(H,36,41)(H,37,38)(H,39,40).

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

N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 540.56 g/mol, XLogP of 5.95, 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-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 136942542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).