N-(4,4-dimethylpent-1-en-2-yl)-5-[4-fluoro-3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

C31H27F2N7 — CID 145032793

About N-(4,4-dimethylpent-1-en-2-yl)-5-[4-fluoro-3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

N-(4,4-dimethylpent-1-en-2-yl)-5-[4-fluoro-3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (PubChem CID 145032793) has the molecular formula C31H27F2N7 and a molecular weight of 535.60 g/mol. Its IUPAC name is N-(4,4-dimethylpent-1-en-2-yl)-5-[4-fluoro-3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[4-fluoro-3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145032793
• Molecular Formula: C31H27F2N7
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.23
• IUPAC Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[4-fluoro-3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(CC(C)(C)C)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccc(F)cc6)cccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C31H27F2N7/c1-17(13-31(2,3)4)36-21-12-19(14-34-15-21)27-26(33)25-24(16-35-27)39-40-29(25)30-37-23-7-5-6-22(28(23)38-30)18-8-10-20(32)11-9-18/h5-12,14-16,36H,1,13H2,2-4H3,(H,37,38)(H,39,40)
• InChIKey: APLIIPMVLYMCKX-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[4-fluoro-3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[4-fluoro-3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (CID 145032793) is N-(4,4-dimethylpent-1-en-2-yl)-5-[4-fluoro-3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(4,4-dimethylpent-1-en-2-yl)-5-[4-fluoro-3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-(4,4-dimethylpent-1-en-2-yl)-5-[4-fluoro-3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is C=C(CC(C)(C)C)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccc(F)cc6)cccc5[nH]4)c3c2F)c1.

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

The InChIKey is APLIIPMVLYMCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N7/c1-17(13-31(2,3)4)36-21-12-19(14-34-15-21)27-26(33)25-24(16-35-27)39-40-29(25)30-37-23-7-5-6-22(28(23)38-30)18-8-10-20(32)11-9-18/h5-12,14-16,36H,1,13H2,2-4H3,(H,37,38)(H,39,40).

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

N-(4,4-dimethylpent-1-en-2-yl)-5-[4-fluoro-3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine has a molecular weight of 535.60 g/mol, XLogP of 7.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-dimethylpent-1-en-2-yl)-5-[4-fluoro-3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145032793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).