[(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(2-fluoro-4-pyridin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C34H35ClF4N8O3 — CID 139305326

IUPAC[(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(2-fluoro-4-pyridin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2ccccn2)cc1F)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2ncn[nH]2)c1
InChIInChI=1S/C34H35ClF4N8O3/c1-32(2,3)13-15-42-30(40)47(29(48)22-9-7-20(17-25(22)36)26-6-4-5-14-41-26)27(18-50-31(49)45-33(11-12-33)34(37,38)39)21-8-10-24(35)23(16-21)28-43-19-44-46-28/h4-10,14,16-17,19,27H,11-13,15,18H2,1-3H3,(H2,40,42)(H,45,49)(H,43,44,46)/t27-/m1/s1
InChIKeyDJOFWGXYBBFZNE-HHHXNRCGSA-N
MW715.15 g/mol
LogP7.08
Rot. Bonds10

About [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(2-fluoro-4-pyridin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(2-fluoro-4-pyridin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 139305326) has the molecular formula C34H35ClF4N8O3 and a molecular weight of 715.15 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(2-fluoro-4-pyridin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Name[(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(2-fluoro-4-pyridin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID139305326
Molecular FormulaC34H35ClF4N8O3
Molecular Weight715.15 g/mol
Exact Mass714.25
IUPAC Name[(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(2-fluoro-4-pyridin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2ccccn2)cc1F)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2ncn[nH]2)c1
InChIInChI=1S/C34H35ClF4N8O3/c1-32(2,3)13-15-42-30(40)47(29(48)22-9-7-20(17-25(22)36)26-6-4-5-14-41-26)27(18-50-31(49)45-33(11-12-33)34(37,38)39)21-8-10-24(35)23(16-21)28-43-19-44-46-28/h4-10,14,16-17,19,27H,11-13,15,18H2,1-3H3,(H2,40,42)(H,45,49)(H,43,44,46)/t27-/m1/s1
InChIKeyDJOFWGXYBBFZNE-HHHXNRCGSA-N
XLogP7.08
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.15
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(2-fluoro-4-pyridin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The IUPAC name of [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(2-fluoro-4-pyridin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 139305326) is [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(2-fluoro-4-pyridin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.
What is the SMILES notation for [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(2-fluoro-4-pyridin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The canonical SMILES for [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(2-fluoro-4-pyridin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2ccccn2)cc1F)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2ncn[nH]2)c1.
What is the InChIKey of [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(2-fluoro-4-pyridin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is DJOFWGXYBBFZNE-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H35ClF4N8O3/c1-32(2,3)13-15-42-30(40)47(29(48)22-9-7-20(17-25(22)36)26-6-4-5-14-41-26)27(18-50-31(49)45-33(11-12-33)34(37,38)39)21-8-10-24(35)23(16-21)28-43-19-44-46-28/h4-10,14,16-17,19,27H,11-13,15,18H2,1-3H3,(H2,40,42)(H,45,49)(H,43,44,46)/t27-/m1/s1.
What are the key properties of [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(2-fluoro-4-pyridin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
[(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(2-fluoro-4-pyridin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 715.15 g/mol, XLogP of 7.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(2-fluoro-4-pyridin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 139305326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).