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]pyridine-2-carboxylic acid

C29H26Cl2F2N4O3 — CID 53358569

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]pyridine-2-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)nc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H26Cl2F2N4O3/c1-28(2,3)12-22-29(14-34,18-9-7-15(30)11-20(18)32)23(17-5-4-6-19(31)24(17)33)25(37-22)26(38)36-16-8-10-21(27(39)40)35-13-16/h4-11,13,22-23,25,37H,12H2,1-3H3,(H,36,38)(H,39,40)/t22-,23-,25+,29-/m0/s1
InChIKeyYAPLWRXRJKIPJN-ILRKGFAZSA-N
MW587.45 g/mol
LogP6.33
Rot. Bonds6

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]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]pyridine-2-carboxylic acid (PubChem CID 53358569) has the molecular formula C29H26Cl2F2N4O3 and a molecular weight of 587.45 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]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]pyridine-2-carboxylic acid
PubChem CID53358569
Molecular FormulaC29H26Cl2F2N4O3
Molecular Weight587.45 g/mol
Exact Mass586.14
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]pyridine-2-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)nc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H26Cl2F2N4O3/c1-28(2,3)12-22-29(14-34,18-9-7-15(30)11-20(18)32)23(17-5-4-6-19(31)24(17)33)25(37-22)26(38)36-16-8-10-21(27(39)40)35-13-16/h4-11,13,22-23,25,37H,12H2,1-3H3,(H,36,38)(H,39,40)/t22-,23-,25+,29-/m0/s1
InChIKeyYAPLWRXRJKIPJN-ILRKGFAZSA-N
XLogP6.33
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.45
LogP ≤ 56.33
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]pyridine-2-carboxylic acid with MolForge

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Related Compounds

CID 71020640
CID 71020640
6-{[(2R,3S,4R,5S)-4-(4-chloro-2-fluoro-phenyl)-3-(3-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carbonyl]-amino}-nicotinic acid
CID 53358566
4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(pyridin-3-ylamino)methyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 168293220
6-(3-Chloro-4-fluoro-phenyl)-8-ethyl-8-methyl-5,6,7,8-tetrahydro-[1,5]naphthyridine-2-carboxylic acid
CID 56591699
US10576064, Example I-183
CID 118636513
US10143681, Example 31
CID 134261973
5-(4-Chloro-benzoylamino)-pyridine-2-carboxylic acid; Hydrate
CID 15121199
US10167280, Example 18
CID 121245981
4-[[(2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 52932770
methyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate
CID 52932998
rac-4-{[(2R,3S,4S,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(5-chloro-pyridin-2-yl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carbonyl]-amino}-benzoic acid methyl ester
CID 52936195
rac-4-{[(2R,3S,4S,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(5-chloro-pyridin-2-yl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carbonyl]-amino}-benzoic acid
CID 52936196

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]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]pyridine-2-carboxylic acid (CID 53358569) 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]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]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]pyridine-2-carboxylic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(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]pyridine-2-carboxylic acid?
The InChIKey is YAPLWRXRJKIPJN-ILRKGFAZSA-N. The full InChI is InChI=1S/C29H26Cl2F2N4O3/c1-28(2,3)12-22-29(14-34,18-9-7-15(30)11-20(18)32)23(17-5-4-6-19(31)24(17)33)25(37-22)26(38)36-16-8-10-21(27(39)40)35-13-16/h4-11,13,22-23,25,37H,12H2,1-3H3,(H,36,38)(H,39,40)/t22-,23-,25+,29-/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]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]pyridine-2-carboxylic acid has a molecular weight of 587.45 g/mol, XLogP of 6.33, 6 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]pyridine-2-carboxylic acid is sourced from PubChem (CID 53358569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).