[2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate

C40H43ClFN5O6 — CID 138732959

IUPAC[2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate
SMILESCOc1ccc([C@@]2(CC(C)(C)C)N=C(NC(=O)OCc3ccccc3)N(C(COC(=O)N(C)C)c3ccc(Cl)c(-c4ncccc4C)c3)C2=O)c(F)c1
InChIInChI=1S/C40H43ClFN5O6/c1-25-12-11-19-43-34(25)29-20-27(15-18-31(29)41)33(23-53-38(50)46(5)6)47-35(48)40(24-39(2,3)4,30-17-16-28(51-7)21-32(30)42)45-36(47)44-37(49)52-22-26-13-9-8-10-14-26/h8-21,33H,22-24H2,1-7H3,(H,44,45,49)/t33?,40-/m1/s1
InChIKeyQIFHUHOIPBZEDI-RUPAOVHOSA-N
MW744.26 g/mol
LogP8.05
Rot. Bonds10

About [2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate

[2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate (PubChem CID 138732959) has the molecular formula C40H43ClFN5O6 and a molecular weight of 744.26 g/mol. Its IUPAC name is [2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate
PubChem CID138732959
Molecular FormulaC40H43ClFN5O6
Molecular Weight744.26 g/mol
Exact Mass743.29
IUPAC Name[2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate
SMILESCOc1ccc([C@@]2(CC(C)(C)C)N=C(NC(=O)OCc3ccccc3)N(C(COC(=O)N(C)C)c3ccc(Cl)c(-c4ncccc4C)c3)C2=O)c(F)c1
InChIInChI=1S/C40H43ClFN5O6/c1-25-12-11-19-43-34(25)29-20-27(15-18-31(29)41)33(23-53-38(50)46(5)6)47-35(48)40(24-39(2,3)4,30-17-16-28(51-7)21-32(30)42)45-36(47)44-37(49)52-22-26-13-9-8-10-14-26/h8-21,33H,22-24H2,1-7H3,(H,44,45,49)/t33?,40-/m1/s1
InChIKeyQIFHUHOIPBZEDI-RUPAOVHOSA-N
XLogP8.05
TPSA122.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.26
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate 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 [2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate?
The IUPAC name of [2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate (CID 138732959) is [2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate is COc1ccc([C@@]2(CC(C)(C)C)N=C(NC(=O)OCc3ccccc3)N(C(COC(=O)N(C)C)c3ccc(Cl)c(-c4ncccc4C)c3)C2=O)c(F)c1.
What is the InChIKey of [2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate?
The InChIKey is QIFHUHOIPBZEDI-RUPAOVHOSA-N. The full InChI is InChI=1S/C40H43ClFN5O6/c1-25-12-11-19-43-34(25)29-20-27(15-18-31(29)41)33(23-53-38(50)46(5)6)47-35(48)40(24-39(2,3)4,30-17-16-28(51-7)21-32(30)42)45-36(47)44-37(49)52-22-26-13-9-8-10-14-26/h8-21,33H,22-24H2,1-7H3,(H,44,45,49)/t33?,40-/m1/s1.
What are the key properties of [2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate?
[2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate has a molecular weight of 744.26 g/mol, XLogP of 8.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate is sourced from PubChem (CID 138732959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).