1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

C24H20ClFN2O4 — CID 67258036

IUPAC1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2c(F)cc(C(=O)N3CCCC3C(=O)O)cc2-c2ccccc2Cl)cn1
InChIInChI=1S/C24H20ClFN2O4/c1-32-21-9-8-14(13-27-21)22-17(16-5-2-3-6-18(16)25)11-15(12-19(22)26)23(29)28-10-4-7-20(28)24(30)31/h2-3,5-6,8-9,11-13,20H,4,7,10H2,1H3,(H,30,31)
InChIKeyRYLBJBCECOEIHE-UHFFFAOYSA-N
MW454.89 g/mol
LogP4.91
Rot. Bonds5

About 1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67258036) has the molecular formula C24H20ClFN2O4 and a molecular weight of 454.89 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67258036
Molecular FormulaC24H20ClFN2O4
Molecular Weight454.89 g/mol
Exact Mass454.11
IUPAC Name1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2c(F)cc(C(=O)N3CCCC3C(=O)O)cc2-c2ccccc2Cl)cn1
InChIInChI=1S/C24H20ClFN2O4/c1-32-21-9-8-14(13-27-21)22-17(16-5-2-3-6-18(16)25)11-15(12-19(22)26)23(29)28-10-4-7-20(28)24(30)31/h2-3,5-6,8-9,11-13,20H,4,7,10H2,1H3,(H,30,31)
InChIKeyRYLBJBCECOEIHE-UHFFFAOYSA-N
XLogP4.91
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 67258212
1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67257444
(2R)-1-(6-methoxypyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 79034423
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443
(2S)-1-(3,5-dichlorobenzoyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide
CID 35702321
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
1-[1-(6-methoxy-3-pyridinyl)-5-phenylpyrazole-3-carbonyl]piperidine-2-carboxylic acid
CID 23090254
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
1-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356183
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67258036) is 1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is COc1ccc(-c2c(F)cc(C(=O)N3CCCC3C(=O)O)cc2-c2ccccc2Cl)cn1.
What is the InChIKey of 1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RYLBJBCECOEIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O4/c1-32-21-9-8-14(13-27-21)22-17(16-5-2-3-6-18(16)25)11-15(12-19(22)26)23(29)28-10-4-7-20(28)24(30)31/h2-3,5-6,8-9,11-13,20H,4,7,10H2,1H3,(H,30,31).
What are the key properties of 1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 454.89 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67258036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).