[(2S)-2-(4-chloro-3-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C36H37ClF5N7O3 — CID 139305158

IUPAC[(2S)-2-(4-chloro-3-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2ccccn2)c1
InChIInChI=1S/C36H37ClF5N7O3/c1-34(2,3)15-17-45-32(43)49(30(50)23-9-7-22(8-10-23)25-19-46-48(20-25)31(38)39)29(21-52-33(51)47-35(13-14-35)36(40,41)42)24-11-12-27(37)26(18-24)28-6-4-5-16-44-28/h4-12,16,18-20,29,31H,13-15,17,21H2,1-3H3,(H2,43,45)(H,47,51)/t29-/m1/s1
InChIKeyVHHFGYWMONBSNZ-GDLZYMKVSA-N
MW746.18 g/mol
LogP8.42
Rot. Bonds11

About [(2S)-2-(4-chloro-3-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-(4-chloro-3-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 139305158) has the molecular formula C36H37ClF5N7O3 and a molecular weight of 746.18 g/mol. Its IUPAC name is [(2S)-2-(4-chloro-3-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Name[(2S)-2-(4-chloro-3-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID139305158
Molecular FormulaC36H37ClF5N7O3
Molecular Weight746.18 g/mol
Exact Mass745.26
IUPAC Name[(2S)-2-(4-chloro-3-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2ccccn2)c1
InChIInChI=1S/C36H37ClF5N7O3/c1-34(2,3)15-17-45-32(43)49(30(50)23-9-7-22(8-10-23)25-19-46-48(20-25)31(38)39)29(21-52-33(51)47-35(13-14-35)36(40,41)42)24-11-12-27(37)26(18-24)28-6-4-5-16-44-28/h4-12,16,18-20,29,31H,13-15,17,21H2,1-3H3,(H2,43,45)(H,47,51)/t29-/m1/s1
InChIKeyVHHFGYWMONBSNZ-GDLZYMKVSA-N
XLogP8.42
TPSA127.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.18
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-2-(4-chloro-3-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-chloro-3-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The IUPAC name of [(2S)-2-(4-chloro-3-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 139305158) is [(2S)-2-(4-chloro-3-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.
What is the SMILES notation for [(2S)-2-(4-chloro-3-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The canonical SMILES for [(2S)-2-(4-chloro-3-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2ccccn2)c1.
What is the InChIKey of [(2S)-2-(4-chloro-3-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is VHHFGYWMONBSNZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H37ClF5N7O3/c1-34(2,3)15-17-45-32(43)49(30(50)23-9-7-22(8-10-23)25-19-46-48(20-25)31(38)39)29(21-52-33(51)47-35(13-14-35)36(40,41)42)24-11-12-27(37)26(18-24)28-6-4-5-16-44-28/h4-12,16,18-20,29,31H,13-15,17,21H2,1-3H3,(H2,43,45)(H,47,51)/t29-/m1/s1.
What are the key properties of [(2S)-2-(4-chloro-3-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
[(2S)-2-(4-chloro-3-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 746.18 g/mol, XLogP of 8.42, 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-pyridin-2-ylphenyl)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 139305158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).