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

C26H22FN9O — CID 136942653

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

N-[5-[4-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 136942653) has the molecular formula C26H22FN9O and a molecular weight of 495.52 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[4-(4-methylimidazol-1-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-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 136942653
• Molecular Formula: C26H22FN9O
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.19
• IUPAC Name: N-[5-[4-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CCCC(=O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-n6cnc(C)c6)cccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C26H22FN9O/c1-3-5-20(37)31-16-8-15(9-28-10-16)23-22(27)21-18(11-29-23)34-35-25(21)26-32-17-6-4-7-19(24(17)33-26)36-12-14(2)30-13-36/h4,6-13H,3,5H2,1-2H3,(H,31,37)(H,32,33)(H,34,35)
• InChIKey: CPZLBDMIJNFIMJ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 130.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-fluoro-3-[4-(4-methylimidazol-1-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-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (CID 136942653) is N-[5-[4-fluoro-3-[4-(4-methylimidazol-1-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-(4-methylimidazol-1-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-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is CCCC(=O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-n6cnc(C)c6)cccc5[nH]4)c3c2F)c1.

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

The InChIKey is CPZLBDMIJNFIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN9O/c1-3-5-20(37)31-16-8-15(9-28-10-16)23-22(27)21-18(11-29-23)34-35-25(21)26-32-17-6-4-7-19(24(17)33-26)36-12-14(2)30-13-36/h4,6-13H,3,5H2,1-2H3,(H,31,37)(H,32,33)(H,34,35).

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

N-[5-[4-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 495.52 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 136942653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).