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

C27H21FN8O — CID 136942550

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

N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 136942550) has the molecular formula C27H21FN8O and a molecular weight of 492.52 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]butanamide.

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]butanamide
• PubChem CID: 136942550
• Molecular Formula: C27H21FN8O
• Molecular Weight: 492.52 g/mol
• Exact Mass: 492.18
• 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]butanamide
• SMILES: CCCC(=O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6cccnc6)cccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C27H21FN8O/c1-2-5-21(37)32-17-10-16(12-30-13-17)24-23(28)22-20(14-31-24)35-36-26(22)27-33-19-8-3-7-18(25(19)34-27)15-6-4-9-29-11-15/h3-4,6-14H,2,5H2,1H3,(H,32,37)(H,33,34)(H,35,36)
• InChIKey: UUWNXSSSFZDHBX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.52
LogP ≤ 5	5.50
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]butanamide?

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]butanamide (CID 136942550) is N-[5-[4-fluoro-3-(4-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is CCCC(=O)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]butanamide?

The InChIKey is UUWNXSSSFZDHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN8O/c1-2-5-21(37)32-17-10-16(12-30-13-17)24-23(28)22-20(14-31-24)35-36-26(22)27-33-19-8-3-7-18(25(19)34-27)15-6-4-9-29-11-15/h3-4,6-14H,2,5H2,1H3,(H,32,37)(H,33,34)(H,35,36).

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]butanamide?

N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 492.52 g/mol, XLogP of 5.50, 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]butanamide is sourced from PubChem (CID 136942550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).