N-(1-cyclohexylethenyl)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine

C31H29N7 — CID 145249590

About N-(1-cyclohexylethenyl)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine

N-(1-cyclohexylethenyl)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 145249590) has the molecular formula C31H29N7 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-(1-cyclohexylethenyl)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(1-cyclohexylethenyl)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145249590
• Molecular Formula: C31H29N7
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.25
• IUPAC Name: N-(1-cyclohexylethenyl)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(C6=CCC=C6)cccc5[nH]4)c3n2)c1)C1CCCCC1
• InChI: InChI=1S/C31H29N7/c1-19(20-8-3-2-4-9-20)33-23-16-22(17-32-18-23)25-14-15-27-29(34-25)30(38-37-27)31-35-26-13-7-12-24(28(26)36-31)21-10-5-6-11-21/h5,7,10-18,20,33H,1-4,6,8-9H2,(H,35,36)(H,37,38)
• InChIKey: HGRZDEMZHALHHP-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethenyl)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(1-cyclohexylethenyl)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (CID 145249590) is N-(1-cyclohexylethenyl)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(1-cyclohexylethenyl)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-(1-cyclohexylethenyl)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(C6=CCC=C6)cccc5[nH]4)c3n2)c1)C1CCCCC1.

What is the InChIKey of N-(1-cyclohexylethenyl)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The InChIKey is HGRZDEMZHALHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7/c1-19(20-8-3-2-4-9-20)33-23-16-22(17-32-18-23)25-14-15-27-29(34-25)30(38-37-27)31-35-26-13-7-12-24(28(26)36-31)21-10-5-6-11-21/h5,7,10-18,20,33H,1-4,6,8-9H2,(H,35,36)(H,37,38).

What are the key properties of N-(1-cyclohexylethenyl)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

N-(1-cyclohexylethenyl)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 499.62 g/mol, XLogP of 7.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexylethenyl)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145249590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).