4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid

C26H17Cl2F2N3O4S — CID 166090328

IUPAC4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid
SMILESO=C(O)CC(F)(F)C(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccsc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C26H17Cl2F2N3O4S/c27-15-5-1-13(2-6-15)19-11-18(32-33(19)25(37)26(29,30)12-20(34)35)22-21(14-3-7-16(28)8-4-14)17-9-10-38-24(17)31-23(22)36/h1-10,19H,11-12H2,(H,31,36)(H,34,35)
InChIKeyVGEUGKHFAHCQBP-UHFFFAOYSA-N
MW576.41 g/mol
LogP6.35
Rot. Bonds6

About 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid

4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid (PubChem CID 166090328) has the molecular formula C26H17Cl2F2N3O4S and a molecular weight of 576.41 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid
PubChem CID166090328
Molecular FormulaC26H17Cl2F2N3O4S
Molecular Weight576.41 g/mol
Exact Mass575.03
IUPAC Name4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid
SMILESO=C(O)CC(F)(F)C(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccsc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C26H17Cl2F2N3O4S/c27-15-5-1-13(2-6-15)19-11-18(32-33(19)25(37)26(29,30)12-20(34)35)22-21(14-3-7-16(28)8-4-14)17-9-10-38-24(17)31-23(22)36/h1-10,19H,11-12H2,(H,31,36)(H,34,35)
InChIKeyVGEUGKHFAHCQBP-UHFFFAOYSA-N
XLogP6.35
TPSA102.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.41
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic 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

4-[(3R)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 174270097
4-[(3S)-3-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid
CID 174270236
4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 174268555
4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid
CID 174270230
4-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid
CID 174268535
4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one
CID 170142759
4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid
CID 155767651
4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 174268830
4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 174270098
4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(1,3-thiazol-2-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 166090329
4-[(3S)-5-[4-(4-chlorophenyl)-6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-fluoro-4-oxobutanoic acid
CID 174268756
6-chloro-3-[(3R)-3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903048

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid?
The IUPAC name of 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid (CID 166090328) is 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid is O=C(O)CC(F)(F)C(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccsc3[nH]c2=O)CC1c1ccc(Cl)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid?
The InChIKey is VGEUGKHFAHCQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2F2N3O4S/c27-15-5-1-13(2-6-15)19-11-18(32-33(19)25(37)26(29,30)12-20(34)35)22-21(14-3-7-16(28)8-4-14)17-9-10-38-24(17)31-23(22)36/h1-10,19H,11-12H2,(H,31,36)(H,34,35).
What are the key properties of 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid?
4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid has a molecular weight of 576.41 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid is sourced from PubChem (CID 166090328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).