[(2S)-2-[4-chloro-3-(3-chloro-2-pyridinyl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorobenzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate

C35H36Cl2F3N7O3 — CID 139305331

About [(2S)-2-[4-chloro-3-(3-chloro-2-pyridinyl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorobenzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate

[(2S)-2-[4-chloro-3-(3-chloro-2-pyridinyl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorobenzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate (PubChem CID 139305331) has the molecular formula C35H36Cl2F3N7O3 and a molecular weight of 730.62 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-(3-chloro-2-pyridinyl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorobenzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[4-chloro-3-(3-chloro-2-pyridinyl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorobenzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate
• PubChem CID: 139305331
• Molecular Formula: C35H36Cl2F3N7O3
• Molecular Weight: 730.62 g/mol
• Exact Mass: 729.22
• IUPAC Name: [(2S)-2-[4-chloro-3-(3-chloro-2-pyridinyl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorobenzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate
• SMILES: CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1F)[C@H](COC(=O)NC1CC1)c1ccc(Cl)c(-c2ncccc2Cl)c1
• InChI: InChI=1S/C35H36Cl2F3N7O3/c1-35(2,3)12-14-43-33(41)47(31(48)24-10-6-20(16-28(24)38)22-17-44-46(18-22)32(39)40)29(19-50-34(49)45-23-8-9-23)21-7-11-26(36)25(15-21)30-27(37)5-4-13-42-30/h4-7,10-11,13,15-18,23,29,32H,8-9,12,14,19H2,1-3H3,(H2,41,43)(H,45,49)/t29-/m1/s1
• InChIKey: CENQLOUKFLXGDX-GDLZYMKVSA-N
• XLogP: 8.28
• TPSA: 127.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.62
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [(2S)-2-[4-chloro-3-(3-chloro-2-pyridinyl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorobenzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate?

The IUPAC name of [(2S)-2-[4-chloro-3-(3-chloro-2-pyridinyl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorobenzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate (CID 139305331) is [(2S)-2-[4-chloro-3-(3-chloro-2-pyridinyl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorobenzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate.

What is the SMILES notation for [(2S)-2-[4-chloro-3-(3-chloro-2-pyridinyl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorobenzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate?

The canonical SMILES for [(2S)-2-[4-chloro-3-(3-chloro-2-pyridinyl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorobenzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate is CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1F)[C@H](COC(=O)NC1CC1)c1ccc(Cl)c(-c2ncccc2Cl)c1.

What is the InChIKey of [(2S)-2-[4-chloro-3-(3-chloro-2-pyridinyl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorobenzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate?

The InChIKey is CENQLOUKFLXGDX-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H36Cl2F3N7O3/c1-35(2,3)12-14-43-33(41)47(31(48)24-10-6-20(16-28(24)38)22-17-44-46(18-22)32(39)40)29(19-50-34(49)45-23-8-9-23)21-7-11-26(36)25(15-21)30-27(37)5-4-13-42-30/h4-7,10-11,13,15-18,23,29,32H,8-9,12,14,19H2,1-3H3,(H2,41,43)(H,45,49)/t29-/m1/s1.

What are the key properties of [(2S)-2-[4-chloro-3-(3-chloro-2-pyridinyl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorobenzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate?

[(2S)-2-[4-chloro-3-(3-chloro-2-pyridinyl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorobenzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate has a molecular weight of 730.62 g/mol, XLogP of 8.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-chloro-3-(3-chloro-2-pyridinyl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorobenzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate is sourced from PubChem (CID 139305331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).