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

C29H27Cl2FN4O3 — CID 52936196

IUPAC4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cn1
InChIInChI=1S/C29H27Cl2FN4O3/c1-28(2,3)13-22-29(15-33,21-12-9-17(30)14-34-21)23(19-5-4-6-20(31)24(19)32)25(36-22)26(37)35-18-10-7-16(8-11-18)27(38)39/h4-12,14,22-23,25,36H,13H2,1-3H3,(H,35,37)(H,38,39)/t22-,23-,25+,29-/m0/s1
InChIKeyOWWPWCWRWRWBQV-ILRKGFAZSA-N
MW569.46 g/mol
LogP6.19
Rot. Bonds6

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

4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 52936196) has the molecular formula C29H27Cl2FN4O3 and a molecular weight of 569.46 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID52936196
Molecular FormulaC29H27Cl2FN4O3
Molecular Weight569.46 g/mol
Exact Mass568.14
IUPAC Name4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cn1
InChIInChI=1S/C29H27Cl2FN4O3/c1-28(2,3)13-22-29(15-33,21-12-9-17(30)14-34-21)23(19-5-4-6-20(31)24(19)32)25(36-22)26(37)35-18-10-7-16(8-11-18)27(38)39/h4-12,14,22-23,25,36H,13H2,1-3H3,(H,35,37)(H,38,39)/t22-,23-,25+,29-/m0/s1
InChIKeyOWWPWCWRWRWBQV-ILRKGFAZSA-N
XLogP6.19
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.46
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid (CID 52936196) is 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cn1.
What is the InChIKey of 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is OWWPWCWRWRWBQV-ILRKGFAZSA-N. The full InChI is InChI=1S/C29H27Cl2FN4O3/c1-28(2,3)13-22-29(15-33,21-12-9-17(30)14-34-21)23(19-5-4-6-20(31)24(19)32)25(36-22)26(37)35-18-10-7-16(8-11-18)27(38)39/h4-12,14,22-23,25,36H,13H2,1-3H3,(H,35,37)(H,38,39)/t22-,23-,25+,29-/m0/s1.
What are the key properties of 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 569.46 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 52936196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).