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

C27H22FN7O2 — CID 136942746

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

N-[5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 136942746) has the molecular formula C27H22FN7O2 and a molecular weight of 495.52 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]-2,2-dimethylpropanamide.

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]-2,2-dimethylpropanamide
• PubChem CID: 136942746
• Molecular Formula: C27H22FN7O2
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.18
• 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]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccoc6)cccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C27H22FN7O2/c1-27(2,3)26(36)31-16-9-15(10-29-11-16)22-21(28)20-19(12-30-22)34-35-24(20)25-32-18-6-4-5-17(23(18)33-25)14-7-8-37-13-14/h4-13H,1-3H3,(H,31,36)(H,32,33)(H,34,35)
• InChIKey: FUQVBMRWRBQIAV-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 125.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.52
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-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?

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]-2,2-dimethylpropanamide (CID 136942746) is N-[5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide.

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]-2,2-dimethylpropanamide?

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]-2,2-dimethylpropanamide is CC(C)(C)C(=O)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]-2,2-dimethylpropanamide?

The InChIKey is FUQVBMRWRBQIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O2/c1-27(2,3)26(36)31-16-9-15(10-29-11-16)22-21(28)20-19(12-30-22)34-35-24(20)25-32-18-6-4-5-17(23(18)33-25)14-7-8-37-13-14/h4-13H,1-3H3,(H,31,36)(H,32,33)(H,34,35).

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]-2,2-dimethylpropanamide?

N-[5-[4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 495.52 g/mol, XLogP of 5.95, 4 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 136942746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).