5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid

C30H28Cl2F2N4O3 — CID 53357226

IUPAC5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(=O)O)nc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H28Cl2F2N4O3/c1-29(2,3)12-23-30(15-35,19-9-8-17(31)11-21(19)33)24(18-5-4-6-20(32)25(18)34)26(38-23)27(39)37-14-16-7-10-22(28(40)41)36-13-16/h4-11,13,23-24,26,38H,12,14H2,1-3H3,(H,37,39)(H,40,41)/t23-,24-,26+,30-/m0/s1
InChIKeyUBVDHGTUTXJVAT-FQFMIMTMSA-N
MW601.48 g/mol
LogP6.00
Rot. Bonds7

About 5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid

5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 53357226) has the molecular formula C30H28Cl2F2N4O3 and a molecular weight of 601.48 g/mol. Its IUPAC name is 5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID53357226
Molecular FormulaC30H28Cl2F2N4O3
Molecular Weight601.48 g/mol
Exact Mass600.15
IUPAC Name5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(=O)O)nc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H28Cl2F2N4O3/c1-29(2,3)12-23-30(15-35,19-9-8-17(31)11-21(19)33)24(18-5-4-6-20(32)25(18)34)26(38-23)27(39)37-14-16-7-10-22(28(40)41)36-13-16/h4-11,13,23-24,26,38H,12,14H2,1-3H3,(H,37,39)(H,40,41)/t23-,24-,26+,30-/m0/s1
InChIKeyUBVDHGTUTXJVAT-FQFMIMTMSA-N
XLogP6.00
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.48
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid (CID 53357226) is 5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(=O)O)nc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is UBVDHGTUTXJVAT-FQFMIMTMSA-N. The full InChI is InChI=1S/C30H28Cl2F2N4O3/c1-29(2,3)12-23-30(15-35,19-9-8-17(31)11-21(19)33)24(18-5-4-6-20(32)25(18)34)26(38-23)27(39)37-14-16-7-10-22(28(40)41)36-13-16/h4-11,13,23-24,26,38H,12,14H2,1-3H3,(H,37,39)(H,40,41)/t23-,24-,26+,30-/m0/s1.
What are the key properties of 5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid?
5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 601.48 g/mol, XLogP of 6.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 53357226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).