3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide

C30H31FN8O2 — CID 178135381

About 3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide

3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 178135381) has the molecular formula C30H31FN8O2 and a molecular weight of 554.63 g/mol. Its IUPAC name is 3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide
• PubChem CID: 178135381
• Molecular Formula: C30H31FN8O2
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.26
• IUPAC Name: 3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide
• SMILES: N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(N)=O)cc5n4CC/N=C/N)CC3)n2)c(F)c1
• InChI: InChI=1S/C30H31FN8O2/c31-24-14-20(16-32)4-5-23(24)18-41-29-3-1-2-25(37-29)21-8-11-38(12-9-21)17-28-36-26-7-6-22(30(34)40)15-27(26)39(28)13-10-35-19-33/h1-7,14-15,19,21H,8-13,17-18H2,(H2,33,35)(H2,34,40)
• InChIKey: KRHWNIUKGJCZSJ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 148.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide?

The IUPAC name of 3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide (CID 178135381) is 3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide?

The canonical SMILES for 3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide is N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(N)=O)cc5n4CC/N=C/N)CC3)n2)c(F)c1.

What is the InChIKey of 3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide?

The InChIKey is KRHWNIUKGJCZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O2/c31-24-14-20(16-32)4-5-23(24)18-41-29-3-1-2-25(37-29)21-8-11-38(12-9-21)17-28-36-26-7-6-22(30(34)40)15-27(26)39(28)13-10-35-19-33/h1-7,14-15,19,21H,8-13,17-18H2,(H2,33,35)(H2,34,40).

What are the key properties of 3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide?

3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 554.63 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 178135381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).