[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate

C35H35ClF5N7O4 — CID 149454214

IUPAC[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
SMILESCn1c(=O)ccc2cc([C@@]3(CC(C)(C)C)N=C(N)N([C@H](COC(=O)CC4(C(F)(F)F)CC4)c4ccc(Cl)c(-n5ncnc5C(F)F)c4)C3=O)ccc21
InChIInChI=1S/C35H35ClF5N7O4/c1-32(2,3)17-34(21-7-9-23-19(13-21)6-10-26(49)46(23)4)30(51)47(31(42)45-34)25(16-52-27(50)15-33(11-12-33)35(39,40)41)20-5-8-22(36)24(14-20)48-29(28(37)38)43-18-44-48/h5-10,13-14,18,25,28H,11-12,15-17H2,1-4H3,(H2,42,45)/t25-,34-/m1/s1
InChIKeyYYFKQZLEJKCILH-QCBOHVIISA-N
MW748.15 g/mol
LogP6.52
Rot. Bonds10

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate (PubChem CID 149454214) has the molecular formula C35H35ClF5N7O4 and a molecular weight of 748.15 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
PubChem CID149454214
Molecular FormulaC35H35ClF5N7O4
Molecular Weight748.15 g/mol
Exact Mass747.24
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
SMILESCn1c(=O)ccc2cc([C@@]3(CC(C)(C)C)N=C(N)N([C@H](COC(=O)CC4(C(F)(F)F)CC4)c4ccc(Cl)c(-n5ncnc5C(F)F)c4)C3=O)ccc21
InChIInChI=1S/C35H35ClF5N7O4/c1-32(2,3)17-34(21-7-9-23-19(13-21)6-10-26(49)46(23)4)30(51)47(31(42)45-34)25(16-52-27(50)15-33(11-12-33)35(39,40)41)20-5-8-22(36)24(14-20)48-29(28(37)38)43-18-44-48/h5-10,13-14,18,25,28H,11-12,15-17H2,1-4H3,(H2,42,45)/t25-,34-/m1/s1
InChIKeyYYFKQZLEJKCILH-QCBOHVIISA-N
XLogP6.52
TPSA137.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.15
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate (CID 149454214) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate is Cn1c(=O)ccc2cc([C@@]3(CC(C)(C)C)N=C(N)N([C@H](COC(=O)CC4(C(F)(F)F)CC4)c4ccc(Cl)c(-n5ncnc5C(F)F)c4)C3=O)ccc21.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?
The InChIKey is YYFKQZLEJKCILH-QCBOHVIISA-N. The full InChI is InChI=1S/C35H35ClF5N7O4/c1-32(2,3)17-34(21-7-9-23-19(13-21)6-10-26(49)46(23)4)30(51)47(31(42)45-34)25(16-52-27(50)15-33(11-12-33)35(39,40)41)20-5-8-22(36)24(14-20)48-29(28(37)38)43-18-44-48/h5-10,13-14,18,25,28H,11-12,15-17H2,1-4H3,(H2,42,45)/t25-,34-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate has a molecular weight of 748.15 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(1-methyl-2-oxoquinolin-6-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate is sourced from PubChem (CID 149454214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).