N-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide

C27H22F2N4O3S — CID 29207147

IUPACN-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1
InChIInChI=1S/C27H22F2N4O3S/c1-36-19-10-7-17(8-11-19)23-14-22(16-5-3-2-4-6-16)32-33(23)27-31-26(35)24(37-27)15-25(34)30-18-9-12-20(28)21(29)13-18/h2-13,23-24H,14-15H2,1H3,(H,30,34)/t23-,24+/m0/s1
InChIKeySIEFSQLMHKXBQS-BJKOFHAPSA-N
MW520.56 g/mol
LogP5.15
Rot. Bonds6

About N-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide

N-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 29207147) has the molecular formula C27H22F2N4O3S and a molecular weight of 520.56 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
PubChem CID29207147
Molecular FormulaC27H22F2N4O3S
Molecular Weight520.56 g/mol
Exact Mass520.14
IUPAC NameN-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1
InChIInChI=1S/C27H22F2N4O3S/c1-36-19-10-7-17(8-11-19)23-14-22(16-5-3-2-4-6-16)32-33(23)27-31-26(35)24(37-27)15-25(34)30-18-9-12-20(28)21(29)13-18/h2-13,23-24H,14-15H2,1H3,(H,30,34)/t23-,24+/m0/s1
InChIKeySIEFSQLMHKXBQS-BJKOFHAPSA-N
XLogP5.15
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 22548146
N-(3,4-difluorophenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 29207153
2-[(5R)-2-[(3R)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-difluorophenyl)acetamide
CID 98190243
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-difluorophenyl)acetamide
CID 98190010
N-(4-chlorophenyl)-2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 43843912
2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 29206699
2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 98189960
N-(4-chlorophenyl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984704
N-(4-fluorophenyl)-2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 22548035
2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 98269987
N-(3-chloro-4-fluorophenyl)-2-[(5R)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98189704
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98269964

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 29207147) is N-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
The InChIKey is SIEFSQLMHKXBQS-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H22F2N4O3S/c1-36-19-10-7-17(8-11-19)23-14-22(16-5-3-2-4-6-16)32-33(23)27-31-26(35)24(37-27)15-25(34)30-18-9-12-20(28)21(29)13-18/h2-13,23-24H,14-15H2,1H3,(H,30,34)/t23-,24+/m0/s1.
What are the key properties of N-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
N-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 520.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 29207147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).