4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

C30H33FN6 — CID 154698659

About 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 154698659) has the molecular formula C30H33FN6 and a molecular weight of 496.63 g/mol. Its IUPAC name is 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
• PubChem CID: 154698659
• Molecular Formula: C30H33FN6
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.28
• IUPAC Name: 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
• SMILES: CCCCCCc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc3c(N4CCC[C@@H](N)C4)ccnc32)cc1
• InChI: InChI=1S/C30H33FN6/c1-2-3-4-5-7-21-9-13-25(14-10-21)37-29(22-11-12-23(19-32)26(31)18-22)35-28-27(15-16-34-30(28)37)36-17-6-8-24(33)20-36/h9-16,18,24H,2-8,17,20,33H2,1H3/t24-/m1/s1
• InChIKey: LSMKCOFUBRSSSD-XMMPIXPASA-N
• XLogP: 6.15
• TPSA: 83.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (CID 154698659) is 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is CCCCCCc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc3c(N4CCC[C@@H](N)C4)ccnc32)cc1.

What is the InChIKey of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The InChIKey is LSMKCOFUBRSSSD-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33FN6/c1-2-3-4-5-7-21-9-13-25(14-10-21)37-29(22-11-12-23(19-32)26(31)18-22)35-28-27(15-16-34-30(28)37)36-17-6-8-24(33)20-36/h9-16,18,24H,2-8,17,20,33H2,1H3/t24-/m1/s1.

What are the key properties of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 496.63 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 154698659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).