[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[(3R)-4-cyano-3-methylbutyl]carbamimidoyl]-[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C34H34ClF7N10O3 — CID 142559498

About [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[(3R)-4-cyano-3-methylbutyl]carbamimidoyl]-[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[(3R)-4-cyano-3-methylbutyl]carbamimidoyl]-[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 142559498) has the molecular formula C34H34ClF7N10O3 and a molecular weight of 799.15 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[(3R)-4-cyano-3-methylbutyl]carbamimidoyl]-[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[(3R)-4-cyano-3-methylbutyl]carbamimidoyl]-[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 142559498
• Molecular Formula: C34H34ClF7N10O3
• Molecular Weight: 799.15 g/mol
• Exact Mass: 798.24
• IUPAC Name: [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[(3R)-4-cyano-3-methylbutyl]carbamimidoyl]-[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: C[C@@H](CC#N)CC/N=C(\N)N(C(=O)c1ccc(C2C=NN(C(F)F)C2)cc1)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
• InChI: InChI=1S/C34H34ClF7N10O3/c1-19(8-12-43)9-13-45-31(44)51(29(53)21-4-2-20(3-5-21)23-15-47-50(16-23)30(38)39)26(17-55-32(54)49-33(10-11-33)34(40,41)42)22-6-7-24(35)25(14-22)52-28(27(36)37)46-18-48-52/h2-7,14-15,18-19,23,26-27,30H,8-11,13,16-17H2,1H3,(H2,44,45)(H,49,54)/t19-,23?,26+/m0/s1
• InChIKey: UKWUIKWNAPNHQS-DDANUEGESA-N
• XLogP: 6.73
• TPSA: 167.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.15
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[(3R)-4-cyano-3-methylbutyl]carbamimidoyl]-[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[(3R)-4-cyano-3-methylbutyl]carbamimidoyl]-[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 142559498) is [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[(3R)-4-cyano-3-methylbutyl]carbamimidoyl]-[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[(3R)-4-cyano-3-methylbutyl]carbamimidoyl]-[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[(3R)-4-cyano-3-methylbutyl]carbamimidoyl]-[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is C[C@@H](CC#N)CC/N=C(\N)N(C(=O)c1ccc(C2C=NN(C(F)F)C2)cc1)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.

What is the InChIKey of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[(3R)-4-cyano-3-methylbutyl]carbamimidoyl]-[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is UKWUIKWNAPNHQS-DDANUEGESA-N. The full InChI is InChI=1S/C34H34ClF7N10O3/c1-19(8-12-43)9-13-45-31(44)51(29(53)21-4-2-20(3-5-21)23-15-47-50(16-23)30(38)39)26(17-55-32(54)49-33(10-11-33)34(40,41)42)22-6-7-24(35)25(14-22)52-28(27(36)37)46-18-48-52/h2-7,14-15,18-19,23,26-27,30H,8-11,13,16-17H2,1H3,(H2,44,45)(H,49,54)/t19-,23?,26+/m0/s1.

What are the key properties of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[(3R)-4-cyano-3-methylbutyl]carbamimidoyl]-[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[(3R)-4-cyano-3-methylbutyl]carbamimidoyl]-[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 799.15 g/mol, XLogP of 6.73, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[(3R)-4-cyano-3-methylbutyl]carbamimidoyl]-[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 142559498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).