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]-2-fluorobenzoic acid

C30H26Cl2F3N3O3 — CID 53358687

IUPAC4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)c(F)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H26Cl2F3N3O3/c1-29(2,3)13-23-30(14-36,19-10-7-15(31)11-22(19)34)24(18-5-4-6-20(32)25(18)35)26(38-23)27(39)37-16-8-9-17(28(40)41)21(33)12-16/h4-12,23-24,26,38H,13H2,1-3H3,(H,37,39)(H,40,41)/t23-,24-,26+,30-/m0/s1
InChIKeyFHYGQTXLSUSDHS-FQFMIMTMSA-N
MW604.46 g/mol
LogP7.07
Rot. Bonds6

About 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]-2-fluorobenzoic acid

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]-2-fluorobenzoic acid (PubChem CID 53358687) has the molecular formula C30H26Cl2F3N3O3 and a molecular weight of 604.46 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)pyrrolidine-2-carbonyl]amino]-2-fluorobenzoic 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)pyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
PubChem CID53358687
Molecular FormulaC30H26Cl2F3N3O3
Molecular Weight604.46 g/mol
Exact Mass603.13
IUPAC Name4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)c(F)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H26Cl2F3N3O3/c1-29(2,3)13-23-30(14-36,19-10-7-15(31)11-22(19)34)24(18-5-4-6-20(32)25(18)35)26(38-23)27(39)37-16-8-9-17(28(40)41)21(33)12-16/h4-12,23-24,26,38H,13H2,1-3H3,(H,37,39)(H,40,41)/t23-,24-,26+,30-/m0/s1
InChIKeyFHYGQTXLSUSDHS-FQFMIMTMSA-N
XLogP7.07
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.46
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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]-2-fluorobenzoic acid with MolForge

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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)pyrrolidine-2-carbonyl]amino]-2-fluorobenzoic 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)pyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid (CID 53358687) is 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]-2-fluorobenzoic 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)pyrrolidine-2-carbonyl]amino]-2-fluorobenzoic 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)pyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)c(F)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
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)pyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid?
The InChIKey is FHYGQTXLSUSDHS-FQFMIMTMSA-N. The full InChI is InChI=1S/C30H26Cl2F3N3O3/c1-29(2,3)13-23-30(14-36,19-10-7-15(31)11-22(19)34)24(18-5-4-6-20(32)25(18)35)26(38-23)27(39)37-16-8-9-17(28(40)41)21(33)12-16/h4-12,23-24,26,38H,13H2,1-3H3,(H,37,39)(H,40,41)/t23-,24-,26+,30-/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)pyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid?
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]-2-fluorobenzoic acid has a molecular weight of 604.46 g/mol, XLogP of 7.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 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)pyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 53358687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).