methyl 3-[(5R)-3-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

C25H22ClF3N6O4S — CID 158061562

About methyl 3-[(5R)-3-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

methyl 3-[(5R)-3-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (PubChem CID 158061562) has the molecular formula C25H22ClF3N6O4S and a molecular weight of 595.00 g/mol. Its IUPAC name is methyl 3-[(5R)-3-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(5R)-3-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
• PubChem CID: 158061562
• Molecular Formula: C25H22ClF3N6O4S
• Molecular Weight: 595.00 g/mol
• Exact Mass: 594.11
• IUPAC Name: methyl 3-[(5R)-3-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
• SMILES: COC(=O)CC[C@@H]1CN(CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2)C(=O)O1
• InChI: InChI=1S/C25H22ClF3N6O4S/c1-38-19(36)5-3-14-11-34(25(37)39-14)12-18-20(17-6-8-35(33-17)24(28)29)21(15-4-2-13(27)10-16(15)26)32-22(31-18)23-30-7-9-40-23/h2,4,6-10,14,21,24H,3,5,11-12H2,1H3,(H,31,32)/t14-,21+/m1/s1
• InChIKey: FKSDWXKLPUQVFB-SZNDQCEHSA-N
• XLogP: 4.80
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.00
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5R)-3-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The IUPAC name of methyl 3-[(5R)-3-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (CID 158061562) is methyl 3-[(5R)-3-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

What is the SMILES notation for methyl 3-[(5R)-3-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The canonical SMILES for methyl 3-[(5R)-3-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is COC(=O)CC[C@@H]1CN(CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2)C(=O)O1.

What is the InChIKey of methyl 3-[(5R)-3-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The InChIKey is FKSDWXKLPUQVFB-SZNDQCEHSA-N. The full InChI is InChI=1S/C25H22ClF3N6O4S/c1-38-19(36)5-3-14-11-34(25(37)39-14)12-18-20(17-6-8-35(33-17)24(28)29)21(15-4-2-13(27)10-16(15)26)32-22(31-18)23-30-7-9-40-23/h2,4,6-10,14,21,24H,3,5,11-12H2,1H3,(H,31,32)/t14-,21+/m1/s1.

What are the key properties of methyl 3-[(5R)-3-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

methyl 3-[(5R)-3-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate has a molecular weight of 595.00 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(5R)-3-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is sourced from PubChem (CID 158061562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).