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

C26H17Cl2F2N5O4 — CID 174270236

IUPAC4-[(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
SMILESO=C(O)CC(F)(F)C(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3cncnc3[nH]c2=O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H17Cl2F2N5O4/c27-15-5-1-13(2-6-15)19-9-18(34-35(19)25(39)26(29,30)10-20(36)37)22-21(14-3-7-16(28)8-4-14)17-11-31-12-32-23(17)33-24(22)38/h1-8,11-12,19H,9-10H2,(H,36,37)(H,31,32,33,38)/t19-/m0/s1
InChIKeyGNXHCMAZZMWKRY-IBGZPJMESA-N
MW572.36 g/mol
LogP5.08
Rot. Bonds6

About 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

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 (PubChem CID 174270236) has the molecular formula C26H17Cl2F2N5O4 and a molecular weight of 572.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID174270236
Molecular FormulaC26H17Cl2F2N5O4
Molecular Weight572.36 g/mol
Exact Mass571.06
IUPAC Name4-[(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
SMILESO=C(O)CC(F)(F)C(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3cncnc3[nH]c2=O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H17Cl2F2N5O4/c27-15-5-1-13(2-6-15)19-9-18(34-35(19)25(39)26(29,30)10-20(36)37)22-21(14-3-7-16(28)8-4-14)17-11-31-12-32-23(17)33-24(22)38/h1-8,11-12,19H,9-10H2,(H,36,37)(H,31,32,33,38)/t19-/m0/s1
InChIKeyGNXHCMAZZMWKRY-IBGZPJMESA-N
XLogP5.08
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.36
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[(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-(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-[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-[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-[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-[(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)-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
7-chloro-3-[3-(4-ethylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136798765
4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 174271746

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CC(F)(F)C(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3cncnc3[nH]c2=O)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is GNXHCMAZZMWKRY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H17Cl2F2N5O4/c27-15-5-1-13(2-6-15)19-9-18(34-35(19)25(39)26(29,30)10-20(36)37)22-21(14-3-7-16(28)8-4-14)17-11-31-12-32-23(17)33-24(22)38/h1-8,11-12,19H,9-10H2,(H,36,37)(H,31,32,33,38)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 572.36 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174270236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).