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

C70H70Cl2F12N16O6 — CID 158025520

IUPAC[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R,2S)-2-(difluoromethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(difluoromethyl)cyclopropyl]acetate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)C[C@@H]2C[C@H]2C(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)C[C@H]2C[C@@H]2C(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/2C35H35ClF6N8O3/c2*1-34(2,3)16-35(22-7-4-18(5-8-22)21-13-45-48(14-21)32(41)42)31(52)49(33(43)47-35)26(15-53-27(51)12-20-10-23(20)28(37)38)19-6-9-24(36)25(11-19)50-30(29(39)40)44-17-46-50/h2*4-9,11,13-14,17,20,23,26,28-29,32H,10,12,15-16H2,1-3H3,(H2,43,47)/t20-,23+,26+,35+;20-,23+,26-,35-/m01/s1
InChIKeyFGOHCOGWTFSNLG-UTAAYKRISA-N
MW1530.32 g/mol
LogP14.96
Rot. Bonds26

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

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R,2S)-2-(difluoromethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(difluoromethyl)cyclopropyl]acetate (PubChem CID 158025520) has the molecular formula C70H70Cl2F12N16O6 and a molecular weight of 1530.32 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R,2S)-2-(difluoromethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(difluoromethyl)cyclopropyl]acetate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R,2S)-2-(difluoromethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(difluoromethyl)cyclopropyl]acetate
PubChem CID158025520
Molecular FormulaC70H70Cl2F12N16O6
Molecular Weight1530.32 g/mol
Exact Mass1528.48
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R,2S)-2-(difluoromethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(difluoromethyl)cyclopropyl]acetate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)C[C@@H]2C[C@H]2C(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)C[C@H]2C[C@@H]2C(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/2C35H35ClF6N8O3/c2*1-34(2,3)16-35(22-7-4-18(5-8-22)21-13-45-48(14-21)32(41)42)31(52)49(33(43)47-35)26(15-53-27(51)12-20-10-23(20)28(37)38)19-6-9-24(36)25(11-19)50-30(29(39)40)44-17-46-50/h2*4-9,11,13-14,17,20,23,26,28-29,32H,10,12,15-16H2,1-3H3,(H2,43,47)/t20-,23+,26+,35+;20-,23+,26-,35-/m01/s1
InChIKeyFGOHCOGWTFSNLG-UTAAYKRISA-N
XLogP14.96
TPSA267.04 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001530.32
LogP ≤ 514.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R,2S)-2-(difluoromethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(difluoromethyl)cyclopropyl]acetate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R,2S)-2-(difluoromethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(difluoromethyl)cyclopropyl]acetate (CID 158025520) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R,2S)-2-(difluoromethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(difluoromethyl)cyclopropyl]acetate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R,2S)-2-(difluoromethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(difluoromethyl)cyclopropyl]acetate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R,2S)-2-(difluoromethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(difluoromethyl)cyclopropyl]acetate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)C[C@@H]2C[C@H]2C(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)C[C@H]2C[C@@H]2C(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R,2S)-2-(difluoromethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(difluoromethyl)cyclopropyl]acetate?
The InChIKey is FGOHCOGWTFSNLG-UTAAYKRISA-N. The full InChI is InChI=1S/2C35H35ClF6N8O3/c2*1-34(2,3)16-35(22-7-4-18(5-8-22)21-13-45-48(14-21)32(41)42)31(52)49(33(43)47-35)26(15-53-27(51)12-20-10-23(20)28(37)38)19-6-9-24(36)25(11-19)50-30(29(39)40)44-17-46-50/h2*4-9,11,13-14,17,20,23,26,28-29,32H,10,12,15-16H2,1-3H3,(H2,43,47)/t20-,23+,26+,35+;20-,23+,26-,35-/m01/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R,2S)-2-(difluoromethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(difluoromethyl)cyclopropyl]acetate?
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R,2S)-2-(difluoromethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(difluoromethyl)cyclopropyl]acetate has a molecular weight of 1530.32 g/mol, XLogP of 14.96, 26 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R,2S)-2-(difluoromethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(difluoromethyl)cyclopropyl]acetate is sourced from PubChem (CID 158025520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).