[2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[N'-[[4-(2-cyclopropyltriazol-4-yl)phenyl]methyl]carbamimidoyl]amino]ethyl] N-(1-methylcyclopropyl)carbamate

C29H31ClF2N10O2 — CID 138552586

About [2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[N'-[[4-(2-cyclopropyltriazol-4-yl)phenyl]methyl]carbamimidoyl]amino]ethyl] N-(1-methylcyclopropyl)carbamate

[2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[N'-[[4-(2-cyclopropyltriazol-4-yl)phenyl]methyl]carbamimidoyl]amino]ethyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 138552586) has the molecular formula C29H31ClF2N10O2 and a molecular weight of 625.08 g/mol. Its IUPAC name is [2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[N'-[[4-(2-cyclopropyltriazol-4-yl)phenyl]methyl]carbamimidoyl]amino]ethyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

• Compound Name: [2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[N'-[[4-(2-cyclopropyltriazol-4-yl)phenyl]methyl]carbamimidoyl]amino]ethyl] N-(1-methylcyclopropyl)carbamate
• PubChem CID: 138552586
• Molecular Formula: C29H31ClF2N10O2
• Molecular Weight: 625.08 g/mol
• Exact Mass: 624.23
• IUPAC Name: [2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[N'-[[4-(2-cyclopropyltriazol-4-yl)phenyl]methyl]carbamimidoyl]amino]ethyl] N-(1-methylcyclopropyl)carbamate
• SMILES: CC1(NC(=O)OCC(N/C(N)=N/Cc2ccc(-c3cnn(C4CC4)n3)cc2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)CC1
• InChI: InChI=1S/C29H31ClF2N10O2/c1-29(10-11-29)39-28(43)44-15-24(19-6-9-22(30)21(12-19)25-35-16-37-41(25)26(31)32)38-27(33)34-13-17-2-4-18(5-3-17)23-14-36-42(40-23)20-7-8-20/h2-6,9,12,14,16,20,24,26H,7-8,10-11,13,15H2,1H3,(H,39,43)(H3,33,34,38)
• InChIKey: OFMNDQZBGSHFHH-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 150.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.08
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
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 [2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[N'-[[4-(2-cyclopropyltriazol-4-yl)phenyl]methyl]carbamimidoyl]amino]ethyl] N-(1-methylcyclopropyl)carbamate?

The IUPAC name of [2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[N'-[[4-(2-cyclopropyltriazol-4-yl)phenyl]methyl]carbamimidoyl]amino]ethyl] N-(1-methylcyclopropyl)carbamate (CID 138552586) is [2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[N'-[[4-(2-cyclopropyltriazol-4-yl)phenyl]methyl]carbamimidoyl]amino]ethyl] N-(1-methylcyclopropyl)carbamate.

What is the SMILES notation for [2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[N'-[[4-(2-cyclopropyltriazol-4-yl)phenyl]methyl]carbamimidoyl]amino]ethyl] N-(1-methylcyclopropyl)carbamate?

The canonical SMILES for [2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[N'-[[4-(2-cyclopropyltriazol-4-yl)phenyl]methyl]carbamimidoyl]amino]ethyl] N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)OCC(N/C(N)=N/Cc2ccc(-c3cnn(C4CC4)n3)cc2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)CC1.

What is the InChIKey of [2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[N'-[[4-(2-cyclopropyltriazol-4-yl)phenyl]methyl]carbamimidoyl]amino]ethyl] N-(1-methylcyclopropyl)carbamate?

The InChIKey is OFMNDQZBGSHFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N10O2/c1-29(10-11-29)39-28(43)44-15-24(19-6-9-22(30)21(12-19)25-35-16-37-41(25)26(31)32)38-27(33)34-13-17-2-4-18(5-3-17)23-14-36-42(40-23)20-7-8-20/h2-6,9,12,14,16,20,24,26H,7-8,10-11,13,15H2,1H3,(H,39,43)(H3,33,34,38).

What are the key properties of [2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[N'-[[4-(2-cyclopropyltriazol-4-yl)phenyl]methyl]carbamimidoyl]amino]ethyl] N-(1-methylcyclopropyl)carbamate?

[2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[N'-[[4-(2-cyclopropyltriazol-4-yl)phenyl]methyl]carbamimidoyl]amino]ethyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 625.08 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[N'-[[4-(2-cyclopropyltriazol-4-yl)phenyl]methyl]carbamimidoyl]amino]ethyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 138552586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).