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

C31H29Cl2F2N3O4 — CID 143958773

IUPAC4-[[(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
SMILESCOc1cc(NC(=O)[C@@H]2NC(CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)ccc1C(=O)O
InChIInChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,20-11-8-16(32)12-22(20)34)25(19-6-5-7-21(33)26(19)35)27(38-24)28(39)37-17-9-10-18(29(40)41)23(13-17)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24?,25?,27-,31+/m1/s1
InChIKeyQFSQODXTNHWKSL-KUGLMNQCSA-N
MW616.49 g/mol
LogP6.94
Rot. Bonds7

About 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

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 (PubChem CID 143958773) has the molecular formula C31H29Cl2F2N3O4 and a molecular weight of 616.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID143958773
Molecular FormulaC31H29Cl2F2N3O4
Molecular Weight616.49 g/mol
Exact Mass615.15
IUPAC Name4-[[(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
SMILESCOc1cc(NC(=O)[C@@H]2NC(CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)ccc1C(=O)O
InChIInChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,20-11-8-16(32)12-22(20)34)25(19-6-5-7-21(33)26(19)35)27(38-24)28(39)37-17-9-10-18(29(40)41)23(13-17)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24?,25?,27-,31+/m1/s1
InChIKeyQFSQODXTNHWKSL-KUGLMNQCSA-N
XLogP6.94
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.49
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
4-[[(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid
CID 129059728
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-[[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 148936526
4-[[(2R,3S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 140681907
4-[[(2R,3R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 126969373
N-(4-acetamidophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 75096519
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide
CID 59249454
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid;2-methylpropane;molecular hydrogen
CID 159745422
2-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid
CID 59249266
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(hydroxymethyl)-2-methoxyphenyl]pyrrolidine-2-carboxamide
CID 129084020
(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxamide
CID 143958678

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(NC(=O)[C@@H]2NC(CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)ccc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is QFSQODXTNHWKSL-KUGLMNQCSA-N. The full InChI is InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,20-11-8-16(32)12-22(20)34)25(19-6-5-7-21(33)26(19)35)27(38-24)28(39)37-17-9-10-18(29(40)41)23(13-17)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24?,25?,27-,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 616.49 g/mol, XLogP of 6.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143958773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).