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

C31H26FN7 — CID 145033177

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

N-(1-cyclopentylethenyl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (PubChem CID 145033177) has the molecular formula C31H26FN7 and a molecular weight of 515.60 g/mol. Its IUPAC name is N-(1-cyclopentylethenyl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(1-cyclopentylethenyl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145033177
• Molecular Formula: C31H26FN7
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.22
• IUPAC Name: N-(1-cyclopentylethenyl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)cc6)cccc5[nH]4)n[nH]c3cn2)c1)C1CCCC1
• InChI: InChI=1S/C31H26FN7/c1-18(19-5-2-3-6-19)35-23-13-21(15-33-16-23)27-14-25-28(17-34-27)38-39-30(25)31-36-26-8-4-7-24(29(26)37-31)20-9-11-22(32)12-10-20/h4,7-17,19,35H,1-3,5-6H2,(H,36,37)(H,38,39)
• InChIKey: FCMLHBZNLVTQQW-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(1-cyclopentylethenyl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (CID 145033177) is N-(1-cyclopentylethenyl)-5-[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-(1-cyclopentylethenyl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-(1-cyclopentylethenyl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)cc6)cccc5[nH]4)n[nH]c3cn2)c1)C1CCCC1.

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

The InChIKey is FCMLHBZNLVTQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN7/c1-18(19-5-2-3-6-19)35-23-13-21(15-33-16-23)27-14-25-28(17-34-27)38-39-30(25)31-36-26-8-4-7-24(29(26)37-31)20-9-11-22(32)12-10-20/h4,7-17,19,35H,1-3,5-6H2,(H,36,37)(H,38,39).

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

N-(1-cyclopentylethenyl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine has a molecular weight of 515.60 g/mol, XLogP of 7.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclopentylethenyl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145033177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).