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

C27H28FN9O — CID 136942676

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

N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 136942676) has the molecular formula C27H28FN9O and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 136942676
• Molecular Formula: C27H28FN9O
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.24
• IUPAC Name: N-[5-[4-fluoro-3-[4-(4-methylpiperazin-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(N6CCN(C)CC6)cccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C27H28FN9O/c1-3-5-21(38)31-17-12-16(13-29-14-17)24-23(28)22-19(15-30-24)34-35-26(22)27-32-18-6-4-7-20(25(18)33-27)37-10-8-36(2)9-11-37/h4,6-7,12-15H,3,5,8-11H2,1-2H3,(H,31,38)(H,32,33)(H,34,35)
• InChIKey: BLAPHJKQIRNHFE-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	4.19
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-methylpiperazin-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-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (CID 136942676) is N-[5-[4-fluoro-3-[4-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-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(N6CCN(C)CC6)cccc5[nH]4)c3c2F)c1.

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

The InChIKey is BLAPHJKQIRNHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN9O/c1-3-5-21(38)31-17-12-16(13-29-14-17)24-23(28)22-19(15-30-24)34-35-26(22)27-32-18-6-4-7-20(25(18)33-27)37-10-8-36(2)9-11-37/h4,6-7,12-15H,3,5,8-11H2,1-2H3,(H,31,38)(H,32,33)(H,34,35).

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

N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 513.58 g/mol, XLogP of 4.19, 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-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 136942676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).