ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C31H32F3N7O5 — CID 118888889

About ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 118888889) has the molecular formula C31H32F3N7O5 and a molecular weight of 639.64 g/mol. Its IUPAC name is ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 118888889
• Molecular Formula: C31H32F3N7O5
• Molecular Weight: 639.64 g/mol
• Exact Mass: 639.24
• IUPAC Name: ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCC(F)(F)F)cc1)n2C)c1ccccn1
• InChI: InChI=1S/C31H32F3N7O5/c1-3-45-27(42)13-16-41(25-6-4-5-15-36-25)29(43)21-9-12-24-23(18-21)38-26(40(24)2)19-37-22-10-7-20(8-11-22)28(35)39-30(44)46-17-14-31(32,33)34/h4-12,15,18,37H,3,13-14,16-17,19H2,1-2H3,(H2,35,39,44)
• InChIKey: XRJQIQLSHPCKGB-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 154.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.64
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 118888889) is ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCC(F)(F)F)cc1)n2C)c1ccccn1.

What is the InChIKey of ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is XRJQIQLSHPCKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O5/c1-3-45-27(42)13-16-41(25-6-4-5-15-36-25)29(43)21-9-12-24-23(18-21)38-26(40(24)2)19-37-22-10-7-20(8-11-22)28(35)39-30(44)46-17-14-31(32,33)34/h4-12,15,18,37H,3,13-14,16-17,19H2,1-2H3,(H2,35,39,44).

What are the key properties of ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 639.64 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 118888889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).