2-[[(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

C30H27Cl2F2N3O3 — CID 51356122

IUPAC2-[[(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
SMILESCC(C)(C)C[C@@H]1CN(C(=O)Nc2ccccc2C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H27Cl2F2N3O3/c1-29(2,3)14-17-15-37(28(40)36-24-10-5-4-7-19(24)27(38)39)26(20-8-6-9-22(32)25(20)34)30(17,16-35)21-12-11-18(31)13-23(21)33/h4-13,17,26H,14-15H2,1-3H3,(H,36,40)(H,38,39)/t17-,26-,30-/m1/s1
InChIKeyCTJZMRMMDSWRIQ-KNJFRBFSSA-N
MW586.47 g/mol
LogP8.07
Rot. Bonds5

About 2-[[(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

2-[[(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 (PubChem CID 51356122) has the molecular formula C30H27Cl2F2N3O3 and a molecular weight of 586.47 g/mol. Its IUPAC name is 2-[[(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.

Molecular Properties

Compound Name2-[[(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
PubChem CID51356122
Molecular FormulaC30H27Cl2F2N3O3
Molecular Weight586.47 g/mol
Exact Mass585.14
IUPAC Name2-[[(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
SMILESCC(C)(C)C[C@@H]1CN(C(=O)Nc2ccccc2C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H27Cl2F2N3O3/c1-29(2,3)14-17-15-37(28(40)36-24-10-5-4-7-19(24)27(38)39)26(20-8-6-9-22(32)25(20)34)30(17,16-35)21-12-11-18(31)13-23(21)33/h4-13,17,26H,14-15H2,1-3H3,(H,36,40)(H,38,39)/t17-,26-,30-/m1/s1
InChIKeyCTJZMRMMDSWRIQ-KNJFRBFSSA-N
XLogP8.07
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.47
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(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?
The IUPAC name of 2-[[(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 51356122) is 2-[[(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.
What is the SMILES notation for 2-[[(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?
The canonical SMILES for 2-[[(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 is CC(C)(C)C[C@@H]1CN(C(=O)Nc2ccccc2C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 2-[[(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?
The InChIKey is CTJZMRMMDSWRIQ-KNJFRBFSSA-N. The full InChI is InChI=1S/C30H27Cl2F2N3O3/c1-29(2,3)14-17-15-37(28(40)36-24-10-5-4-7-19(24)27(38)39)26(20-8-6-9-22(32)25(20)34)30(17,16-35)21-12-11-18(31)13-23(21)33/h4-13,17,26H,14-15H2,1-3H3,(H,36,40)(H,38,39)/t17-,26-,30-/m1/s1.
What are the key properties of 2-[[(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?
2-[[(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 has a molecular weight of 586.47 g/mol, XLogP of 8.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(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 is sourced from PubChem (CID 51356122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).