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

C37H39ClF4N8O3 — CID 159773009

IUPAC[2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(2-methylpyrimidin-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
SMILESCc1ncc(-c2ccc([C@@]3(CC(C)(C)C)N=C(N)N(C(COC(=O)CC4(C(C)(F)F)CC4)c4ccc(Cl)c(-c5ncnn5C(F)F)c4)C3=O)cc2)cn1
InChIInChI=1S/C37H39ClF4N8O3/c1-21-44-16-24(17-45-21)22-6-9-25(10-7-22)37(19-34(2,3)4)31(52)49(33(43)48-37)28(18-53-29(51)15-36(12-13-36)35(5,41)42)23-8-11-27(38)26(14-23)30-46-20-47-50(30)32(39)40/h6-11,14,16-17,20,28,32H,12-13,15,18-19H2,1-5H3,(H2,43,48)/t28?,37-/m1/s1
InChIKeySEXNTLQXGYZGPA-OJYARTIPSA-N
MW755.22 g/mol
LogP7.66
Rot. Bonds12

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

[2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(2-methylpyrimidin-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate (PubChem CID 159773009) has the molecular formula C37H39ClF4N8O3 and a molecular weight of 755.22 g/mol. Its IUPAC name is [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(2-methylpyrimidin-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate.

Molecular Properties

Compound Name[2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(2-methylpyrimidin-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
PubChem CID159773009
Molecular FormulaC37H39ClF4N8O3
Molecular Weight755.22 g/mol
Exact Mass754.28
IUPAC Name[2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(2-methylpyrimidin-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
SMILESCc1ncc(-c2ccc([C@@]3(CC(C)(C)C)N=C(N)N(C(COC(=O)CC4(C(C)(F)F)CC4)c4ccc(Cl)c(-c5ncnn5C(F)F)c4)C3=O)cc2)cn1
InChIInChI=1S/C37H39ClF4N8O3/c1-21-44-16-24(17-45-21)22-6-9-25(10-7-22)37(19-34(2,3)4)31(52)49(33(43)48-37)28(18-53-29(51)15-36(12-13-36)35(5,41)42)23-8-11-27(38)26(14-23)30-46-20-47-50(30)32(39)40/h6-11,14,16-17,20,28,32H,12-13,15,18-19H2,1-5H3,(H2,43,48)/t28?,37-/m1/s1
InChIKeySEXNTLQXGYZGPA-OJYARTIPSA-N
XLogP7.66
TPSA141.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.22
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(2-methylpyrimidin-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?
The IUPAC name of [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(2-methylpyrimidin-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate (CID 159773009) is [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(2-methylpyrimidin-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate.
What is the SMILES notation for [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(2-methylpyrimidin-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?
The canonical SMILES for [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(2-methylpyrimidin-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate is Cc1ncc(-c2ccc([C@@]3(CC(C)(C)C)N=C(N)N(C(COC(=O)CC4(C(C)(F)F)CC4)c4ccc(Cl)c(-c5ncnn5C(F)F)c4)C3=O)cc2)cn1.
What is the InChIKey of [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(2-methylpyrimidin-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?
The InChIKey is SEXNTLQXGYZGPA-OJYARTIPSA-N. The full InChI is InChI=1S/C37H39ClF4N8O3/c1-21-44-16-24(17-45-21)22-6-9-25(10-7-22)37(19-34(2,3)4)31(52)49(33(43)48-37)28(18-53-29(51)15-36(12-13-36)35(5,41)42)23-8-11-27(38)26(14-23)30-46-20-47-50(30)32(39)40/h6-11,14,16-17,20,28,32H,12-13,15,18-19H2,1-5H3,(H2,43,48)/t28?,37-/m1/s1.
What are the key properties of [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(2-methylpyrimidin-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?
[2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(2-methylpyrimidin-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate has a molecular weight of 755.22 g/mol, XLogP of 7.66, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(2-methylpyrimidin-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate is sourced from PubChem (CID 159773009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).