N-(1-cyclohexylethenyl)-5-[3-[4-(3-fluorophenyl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

C32H30FN7 — CID 145246126

About N-(1-cyclohexylethenyl)-5-[3-[4-(3-fluorophenyl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

N-(1-cyclohexylethenyl)-5-[3-[4-(3-fluorophenyl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (PubChem CID 145246126) has the molecular formula C32H30FN7 and a molecular weight of 531.64 g/mol. Its IUPAC name is N-(1-cyclohexylethenyl)-5-[3-[4-(3-fluorophenyl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(1-cyclohexylethenyl)-5-[3-[4-(3-fluorophenyl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145246126
• Molecular Formula: C32H30FN7
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.25
• IUPAC Name: N-(1-cyclohexylethenyl)-5-[3-[4-(3-fluorophenyl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2cc3c(-c4cc5c([nH]4)CNC=C5c4cccc(F)c4)n[nH]c3cn2)c1)C1CCCCC1
• InChI: InChI=1S/C32H30FN7/c1-19(20-6-3-2-4-7-20)37-24-11-22(14-34-15-24)28-13-26-31(18-36-28)39-40-32(26)29-12-25-27(16-35-17-30(25)38-29)21-8-5-9-23(33)10-21/h5,8-16,18,20,35,37-38H,1-4,6-7,17H2,(H,39,40)
• InChIKey: XVNJLCKNFVNNOV-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 94.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethenyl)-5-[3-[4-(3-fluorophenyl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(1-cyclohexylethenyl)-5-[3-[4-(3-fluorophenyl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (CID 145246126) is N-(1-cyclohexylethenyl)-5-[3-[4-(3-fluorophenyl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(1-cyclohexylethenyl)-5-[3-[4-(3-fluorophenyl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-(1-cyclohexylethenyl)-5-[3-[4-(3-fluorophenyl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2cc3c(-c4cc5c([nH]4)CNC=C5c4cccc(F)c4)n[nH]c3cn2)c1)C1CCCCC1.

What is the InChIKey of N-(1-cyclohexylethenyl)-5-[3-[4-(3-fluorophenyl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The InChIKey is XVNJLCKNFVNNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7/c1-19(20-6-3-2-4-7-20)37-24-11-22(14-34-15-24)28-13-26-31(18-36-28)39-40-32(26)29-12-25-27(16-35-17-30(25)38-29)21-8-5-9-23(33)10-21/h5,8-16,18,20,35,37-38H,1-4,6-7,17H2,(H,39,40).

What are the key properties of N-(1-cyclohexylethenyl)-5-[3-[4-(3-fluorophenyl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

N-(1-cyclohexylethenyl)-5-[3-[4-(3-fluorophenyl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine has a molecular weight of 531.64 g/mol, XLogP of 7.15, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexylethenyl)-5-[3-[4-(3-fluorophenyl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145246126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).