1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C24H20F3N3O5 — CID 67258212

IUPAC1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(-c2c(F)cc(C(=O)N3CCCC3C(=O)O)cc2-c2cccc(F)c2F)c(OC)nn1
InChIInChI=1S/C24H20F3N3O5/c1-34-19-11-15(22(35-2)29-28-19)20-14(13-5-3-6-16(25)21(13)27)9-12(10-17(20)26)23(31)30-8-4-7-18(30)24(32)33/h3,5-6,9-11,18H,4,7-8H2,1-2H3,(H,32,33)
InChIKeyMWVWACUSXRLSAI-UHFFFAOYSA-N
MW487.43 g/mol
LogP3.93
Rot. Bonds6

About 1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid

1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67258212) has the molecular formula C24H20F3N3O5 and a molecular weight of 487.43 g/mol. Its IUPAC name is 1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67258212
Molecular FormulaC24H20F3N3O5
Molecular Weight487.43 g/mol
Exact Mass487.14
IUPAC Name1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(-c2c(F)cc(C(=O)N3CCCC3C(=O)O)cc2-c2cccc(F)c2F)c(OC)nn1
InChIInChI=1S/C24H20F3N3O5/c1-34-19-11-15(22(35-2)29-28-19)20-14(13-5-3-6-16(25)21(13)27)9-12(10-17(20)26)23(31)30-8-4-7-18(30)24(32)33/h3,5-6,9-11,18H,4,7-8H2,1-2H3,(H,32,33)
InChIKeyMWVWACUSXRLSAI-UHFFFAOYSA-N
XLogP3.93
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[3-(2-chlorophenyl)-5-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67258036
1-[3-(2-chlorophenyl)-4-(6-methoxy-2-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67257444
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
(2R)-1-(6-methoxypyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 79034423
1-(2-fluoro-6-methoxybenzoyl)piperidine-2-carboxylic acid
CID 65432630
(2R)-1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370414
1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid
CID 65433605
(2S)-1-(2,6-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 42256587

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 67258212) is 1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid is COc1cc(-c2c(F)cc(C(=O)N3CCCC3C(=O)O)cc2-c2cccc(F)c2F)c(OC)nn1.
What is the InChIKey of 1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MWVWACUSXRLSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O5/c1-34-19-11-15(22(35-2)29-28-19)20-14(13-5-3-6-16(25)21(13)27)9-12(10-17(20)26)23(31)30-8-4-7-18(30)24(32)33/h3,5-6,9-11,18H,4,7-8H2,1-2H3,(H,32,33).
What are the key properties of 1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 487.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-difluorophenyl)-4-(3,6-dimethoxypyridazin-4-yl)-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67258212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).