4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid

C24H17ClF2N2O4S — CID 143520175

IUPAC4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2ccnc(C(=O)O)c2)cc1CNC(=O)c1sc2c(c1Cl)C(F)=CCC=C2F
InChIInChI=1S/C24H17ClF2N2O4S/c1-33-18-6-5-12(13-7-8-28-17(10-13)24(31)32)9-14(18)11-29-23(30)22-20(25)19-15(26)3-2-4-16(27)21(19)34-22/h3-10H,2,11H2,1H3,(H,29,30)(H,31,32)
InChIKeyWKMGNASYQGTSFC-UHFFFAOYSA-N
MW502.93 g/mol
LogP6.12
Rot. Bonds6

About 4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid

4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid (PubChem CID 143520175) has the molecular formula C24H17ClF2N2O4S and a molecular weight of 502.93 g/mol. Its IUPAC name is 4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
PubChem CID143520175
Molecular FormulaC24H17ClF2N2O4S
Molecular Weight502.93 g/mol
Exact Mass502.06
IUPAC Name4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2ccnc(C(=O)O)c2)cc1CNC(=O)c1sc2c(c1Cl)C(F)=CCC=C2F
InChIInChI=1S/C24H17ClF2N2O4S/c1-33-18-6-5-12(13-7-8-28-17(10-13)24(31)32)9-14(18)11-29-23(30)22-20(25)19-15(26)3-2-4-16(27)21(19)34-22/h3-10H,2,11H2,1H3,(H,29,30)(H,31,32)
InChIKeyWKMGNASYQGTSFC-UHFFFAOYSA-N
XLogP6.12
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.93
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143520110
3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 143520136
4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
CID 143669592
3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143669974
4-(3,4-dimethoxyphenyl)pyridine-2-carboxylic acid
CID 53223762
4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 143670491
3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid
CID 59218873
2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid
CID 59219123
2-chloro-5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]benzoic acid
CID 59219274
N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide
CID 143670155
N-[(2-methoxy-4,5-dimethylphenyl)methyl]pyridine-2-carboxamide
CID 110793646
4-N-[(2-methoxyphenyl)methyl]-2-N-methyl-2-N-phenylpyridine-2,4-dicarboxamide
CID 109086804

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid (CID 143520175) is 4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid is COc1ccc(-c2ccnc(C(=O)O)c2)cc1CNC(=O)c1sc2c(c1Cl)C(F)=CCC=C2F.
What is the InChIKey of 4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid?
The InChIKey is WKMGNASYQGTSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N2O4S/c1-33-18-6-5-12(13-7-8-28-17(10-13)24(31)32)9-14(18)11-29-23(30)22-20(25)19-15(26)3-2-4-16(27)21(19)34-22/h3-10H,2,11H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid?
4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid has a molecular weight of 502.93 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 143520175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).