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

C31H29Cl2F2N3O3 — CID 59249266

IUPAC2-[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
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(CC(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H29Cl2F2N3O3/c1-30(2,3)15-24-31(16-36,21-12-9-18(32)14-23(21)34)26(20-5-4-6-22(33)27(20)35)28(38-24)29(41)37-19-10-7-17(8-11-19)13-25(39)40/h4-12,14,24,26,28,38H,13,15H2,1-3H3,(H,37,41)(H,39,40)/t24-,26-,28+,31-/m0/s1
InChIKeyIDTUVWIRCKDOKJ-ZPQYDTDLSA-N
MW600.49 g/mol
LogP6.86
Rot. Bonds7

About 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

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 (PubChem CID 59249266) has the molecular formula C31H29Cl2F2N3O3 and a molecular weight of 600.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59249266
Molecular FormulaC31H29Cl2F2N3O3
Molecular Weight600.49 g/mol
Exact Mass599.16
IUPAC Name2-[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
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(CC(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H29Cl2F2N3O3/c1-30(2,3)15-24-31(16-36,21-12-9-18(32)14-23(21)34)26(20-5-4-6-22(33)27(20)35)28(38-24)29(41)37-19-10-7-17(8-11-19)13-25(39)40/h4-12,14,24,26,28,38H,13,15H2,1-3H3,(H,37,41)(H,39,40)/t24-,26-,28+,31-/m0/s1
InChIKeyIDTUVWIRCKDOKJ-ZPQYDTDLSA-N
XLogP6.86
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.49
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-(4-acetamidophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 75096519
methyl 3-[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]propanoate
CID 53357489
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
3-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]propanoic acid
CID 147815502
(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
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]pyrrolidine-2-carboxamide
CID 59369741
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
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
(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide
CID 123843706
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide
CID 150856287

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(CC(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 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?
The InChIKey is IDTUVWIRCKDOKJ-ZPQYDTDLSA-N. The full InChI is InChI=1S/C31H29Cl2F2N3O3/c1-30(2,3)15-24-31(16-36,21-12-9-18(32)14-23(21)34)26(20-5-4-6-22(33)27(20)35)28(38-24)29(41)37-19-10-7-17(8-11-19)13-25(39)40/h4-12,14,24,26,28,38H,13,15H2,1-3H3,(H,37,41)(H,39,40)/t24-,26-,28+,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 600.49 g/mol, XLogP of 6.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59249266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).