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

C27H21ClF2N4O3S — CID 98190010

About 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

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 (PubChem CID 98190010) has the molecular formula C27H21ClF2N4O3S and a molecular weight of 555.01 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 98190010
• Molecular Formula: C27H21ClF2N4O3S
• Molecular Weight: 555.01 g/mol
• Exact Mass: 554.10
• IUPAC Name: 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
• SMILES: COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1
• InChI: InChI=1S/C27H21ClF2N4O3S/c1-37-19-9-4-15(5-10-19)22-13-23(16-2-6-17(28)7-3-16)34(33-22)27-32-26(36)24(38-27)14-25(35)31-18-8-11-20(29)21(30)12-18/h2-12,23-24H,13-14H2,1H3,(H,31,35)/t23-,24+/m0/s1
• InChIKey: FZGXEXVSKDRDTN-BJKOFHAPSA-N
• XLogP: 5.80
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.01
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1.

What is the InChIKey of 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?

The InChIKey is FZGXEXVSKDRDTN-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H21ClF2N4O3S/c1-37-19-9-4-15(5-10-19)22-13-23(16-2-6-17(28)7-3-16)34(33-22)27-32-26(36)24(38-27)14-25(35)31-18-8-11-20(29)21(30)12-18/h2-12,23-24H,13-14H2,1H3,(H,31,35)/t23-,24+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 555.01 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 98190010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).