[3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C36H35FN6O — CID 177143269

About [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 177143269) has the molecular formula C36H35FN6O and a molecular weight of 586.72 g/mol. Its IUPAC name is [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 177143269
• Molecular Formula: C36H35FN6O
• Molecular Weight: 586.72 g/mol
• Exact Mass: 586.29
• IUPAC Name: [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• SMILES: [H]/N=C(/c1cc(C(=O)N2CCC(c3nc4ccccc4n3C(C)c3ccccn3)CC2)ccc1Nc1cccc(F)c1)C1CC1
• InChI: InChI=1S/C36H35FN6O/c1-23(30-9-4-5-18-39-30)43-33-11-3-2-10-32(33)41-35(43)25-16-19-42(20-17-25)36(44)26-14-15-31(29(21-26)34(38)24-12-13-24)40-28-8-6-7-27(37)22-28/h2-11,14-15,18,21-25,38,40H,12-13,16-17,19-20H2,1H3/b38-34+
• InChIKey: MHMATVUNLVRUDC-XCWGLRIOSA-N
• XLogP: 7.72
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 177143269) is [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is [H]/N=C(/c1cc(C(=O)N2CCC(c3nc4ccccc4n3C(C)c3ccccn3)CC2)ccc1Nc1cccc(F)c1)C1CC1.

What is the InChIKey of [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is MHMATVUNLVRUDC-XCWGLRIOSA-N. The full InChI is InChI=1S/C36H35FN6O/c1-23(30-9-4-5-18-39-30)43-33-11-3-2-10-32(33)41-35(43)25-16-19-42(20-17-25)36(44)26-14-15-31(29(21-26)34(38)24-12-13-24)40-28-8-6-7-27(37)22-28/h2-11,14-15,18,21-25,38,40H,12-13,16-17,19-20H2,1H3/b38-34+.

What are the key properties of [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

[3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 586.72 g/mol, XLogP of 7.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177143269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).