6-[[(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-3-carboxylic acid

C29H26Cl2F2N4O3 — CID 53358566

IUPAC6-[[(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-3-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H26Cl2F2N4O3/c1-28(2,3)12-21-29(14-34,18-9-8-16(30)11-20(18)32)23(17-5-4-6-19(31)24(17)33)25(36-21)26(38)37-22-10-7-15(13-35-22)27(39)40/h4-11,13,21,23,25,36H,12H2,1-3H3,(H,39,40)(H,35,37,38)/t21-,23-,25+,29-/m0/s1
InChIKeyKCLGOJLRKLTZEP-PSAGRBGJSA-N
MW587.45 g/mol
LogP6.33
Rot. Bonds6

About 6-[[(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-3-carboxylic acid

6-[[(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-3-carboxylic acid (PubChem CID 53358566) has the molecular formula C29H26Cl2F2N4O3 and a molecular weight of 587.45 g/mol. Its IUPAC name is 6-[[(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-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(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-3-carboxylic acid
PubChem CID53358566
Molecular FormulaC29H26Cl2F2N4O3
Molecular Weight587.45 g/mol
Exact Mass586.14
IUPAC Name6-[[(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-3-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H26Cl2F2N4O3/c1-28(2,3)12-21-29(14-34,18-9-8-16(30)11-20(18)32)23(17-5-4-6-19(31)24(17)33)25(36-21)26(38)37-22-10-7-15(13-35-22)27(39)40/h4-11,13,21,23,25,36H,12H2,1-3H3,(H,39,40)(H,35,37,38)/t21-,23-,25+,29-/m0/s1
InChIKeyKCLGOJLRKLTZEP-PSAGRBGJSA-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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(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-3-carboxylic acid?
The IUPAC name of 6-[[(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-3-carboxylic acid (CID 53358566) is 6-[[(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-3-carboxylic acid.
What is the SMILES notation for 6-[[(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-3-carboxylic acid?
The canonical SMILES for 6-[[(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-3-carboxylic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 6-[[(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-3-carboxylic acid?
The InChIKey is KCLGOJLRKLTZEP-PSAGRBGJSA-N. The full InChI is InChI=1S/C29H26Cl2F2N4O3/c1-28(2,3)12-21-29(14-34,18-9-8-16(30)11-20(18)32)23(17-5-4-6-19(31)24(17)33)25(36-21)26(38)37-22-10-7-15(13-35-22)27(39)40/h4-11,13,21,23,25,36H,12H2,1-3H3,(H,39,40)(H,35,37,38)/t21-,23-,25+,29-/m0/s1.
What are the key properties of 6-[[(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-3-carboxylic acid?
6-[[(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-3-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 6-[[(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-3-carboxylic acid is sourced from PubChem (CID 53358566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).