4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid

C32H31Cl2F2N3O4 — CID 56602751

IUPAC4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)[C@H]2[C@H](c3cccc(Cl)c3F)[C@@](C#N)(c3ccc(Cl)cc3F)[C@H](CC(C)(C)C)N2C)ccc1C(=O)O
InChIInChI=1S/C32H31Cl2F2N3O4/c1-31(2,3)15-25-32(16-37,21-12-9-17(33)13-23(21)35)26(20-7-6-8-22(34)27(20)36)28(39(25)4)29(40)38-18-10-11-19(30(41)42)24(14-18)43-5/h6-14,25-26,28H,15H2,1-5H3,(H,38,40)(H,41,42)/t25-,26-,28+,32-/m0/s1
InChIKeyYQEUOWVTSRDBRD-ULWUHOHFSA-N
MW630.52 g/mol
LogP7.28
Rot. Bonds7

About 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid

4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid (PubChem CID 56602751) has the molecular formula C32H31Cl2F2N3O4 and a molecular weight of 630.52 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid
PubChem CID56602751
Molecular FormulaC32H31Cl2F2N3O4
Molecular Weight630.52 g/mol
Exact Mass629.17
IUPAC Name4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)[C@H]2[C@H](c3cccc(Cl)c3F)[C@@](C#N)(c3ccc(Cl)cc3F)[C@H](CC(C)(C)C)N2C)ccc1C(=O)O
InChIInChI=1S/C32H31Cl2F2N3O4/c1-31(2,3)15-25-32(16-37,21-12-9-17(33)13-23(21)35)26(20-7-6-8-22(34)27(20)36)28(39(25)4)29(40)38-18-10-11-19(30(41)42)24(14-18)43-5/h6-14,25-26,28H,15H2,1-5H3,(H,38,40)(H,41,42)/t25-,26-,28+,32-/m0/s1
InChIKeyYQEUOWVTSRDBRD-ULWUHOHFSA-N
XLogP7.28
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.52
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid with MolForge

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Related Compounds

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4-[[(2R,3S,4S,5S)-4-[(benzylamino)methyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid?
The IUPAC name of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid (CID 56602751) is 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid is COc1cc(NC(=O)[C@H]2[C@H](c3cccc(Cl)c3F)[C@@](C#N)(c3ccc(Cl)cc3F)[C@H](CC(C)(C)C)N2C)ccc1C(=O)O.
What is the InChIKey of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid?
The InChIKey is YQEUOWVTSRDBRD-ULWUHOHFSA-N. The full InChI is InChI=1S/C32H31Cl2F2N3O4/c1-31(2,3)15-25-32(16-37,21-12-9-17(33)13-23(21)35)26(20-7-6-8-22(34)27(20)36)28(39(25)4)29(40)38-18-10-11-19(30(41)42)24(14-18)43-5/h6-14,25-26,28H,15H2,1-5H3,(H,38,40)(H,41,42)/t25-,26-,28+,32-/m0/s1.
What are the key properties of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid?
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid has a molecular weight of 630.52 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 56602751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).