methyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate

C32H31Cl2F2N3O4 — CID 51357251

IUPACmethyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1OC
InChIInChI=1S/C32H31Cl2F2N3O4/c1-31(2,3)15-18-16-39(30(41)38-20-10-11-21(29(40)43-5)26(14-20)42-4)28(22-7-6-8-24(34)27(22)36)32(18,17-37)23-12-9-19(33)13-25(23)35/h6-14,18,28H,15-16H2,1-5H3,(H,38,41)/t18-,28-,32-/m1/s1
InChIKeyGLXCESLEPIWQPK-MQNGAGTHSA-N
MW630.52 g/mol
LogP8.17
Rot. Bonds6

About methyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate

methyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate (PubChem CID 51357251) has the molecular formula C32H31Cl2F2N3O4 and a molecular weight of 630.52 g/mol. Its IUPAC name is methyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate
PubChem CID51357251
Molecular FormulaC32H31Cl2F2N3O4
Molecular Weight630.52 g/mol
Exact Mass629.17
IUPAC Namemethyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1OC
InChIInChI=1S/C32H31Cl2F2N3O4/c1-31(2,3)15-18-16-39(30(41)38-20-10-11-21(29(40)43-5)26(14-20)42-4)28(22-7-6-8-24(34)27(22)36)32(18,17-37)23-12-9-19(33)13-25(23)35/h6-14,18,28H,15-16H2,1-5H3,(H,38,41)/t18-,28-,32-/m1/s1
InChIKeyGLXCESLEPIWQPK-MQNGAGTHSA-N
XLogP8.17
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.52
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 51354449
methyl 4-[[(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoate
CID 143958843
(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide
CID 51356969
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 75631467
4-[[(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid
CID 143958773
4-[[(2S,3R,4S)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 51355587
(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile
CID 173046068
methyl 2-chloro-4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 67378599
3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid
CID 75631950
(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 58222861
(2'S,4'S)-N-(4-carbamoylphenyl)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 67376770
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile
CID 67115111

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate?
The IUPAC name of methyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate (CID 51357251) is methyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate is COC(=O)c1ccc(NC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1OC.
What is the InChIKey of methyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate?
The InChIKey is GLXCESLEPIWQPK-MQNGAGTHSA-N. The full InChI is InChI=1S/C32H31Cl2F2N3O4/c1-31(2,3)15-18-16-39(30(41)38-20-10-11-21(29(40)43-5)26(14-20)42-4)28(22-7-6-8-24(34)27(22)36)32(18,17-37)23-12-9-19(33)13-25(23)35/h6-14,18,28H,15-16H2,1-5H3,(H,38,41)/t18-,28-,32-/m1/s1.
What are the key properties of methyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate?
methyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate has a molecular weight of 630.52 g/mol, XLogP of 8.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate is sourced from PubChem (CID 51357251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).