methyl (4S)-4-[[(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-oxazolidine-4-carboxylate

C23H18ClF3N6O4S — CID 138725003

IUPACmethyl (4S)-4-[[(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-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@]1(CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2)COC(=O)N1
InChIInChI=1S/C23H18ClF3N6O4S/c1-36-20(34)23(10-37-22(35)31-23)9-15-16(14-4-6-33(32-14)21(26)27)17(12-3-2-11(25)8-13(12)24)30-18(29-15)19-28-5-7-38-19/h2-8,17,21H,9-10H2,1H3,(H,29,30)(H,31,35)/t17-,23-/m0/s1
InChIKeyRUXAZVXLZDXCIG-SBUREZEXSA-N
MW566.95 g/mol
LogP4.07
Rot. Bonds7

About methyl (4S)-4-[[(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-oxazolidine-4-carboxylate

methyl (4S)-4-[[(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-oxazolidine-4-carboxylate (PubChem CID 138725003) has the molecular formula C23H18ClF3N6O4S and a molecular weight of 566.95 g/mol. Its IUPAC name is methyl (4S)-4-[[(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-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[[(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-oxazolidine-4-carboxylate
PubChem CID138725003
Molecular FormulaC23H18ClF3N6O4S
Molecular Weight566.95 g/mol
Exact Mass566.08
IUPAC Namemethyl (4S)-4-[[(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-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@]1(CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2)COC(=O)N1
InChIInChI=1S/C23H18ClF3N6O4S/c1-36-20(34)23(10-37-22(35)31-23)9-15-16(14-4-6-33(32-14)21(26)27)17(12-3-2-11(25)8-13(12)24)30-18(29-15)19-28-5-7-38-19/h2-8,17,21H,9-10H2,1H3,(H,29,30)(H,31,35)/t17-,23-/m0/s1
InChIKeyRUXAZVXLZDXCIG-SBUREZEXSA-N
XLogP4.07
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.95
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (4S)-4-[[(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-oxazolidine-4-carboxylate with MolForge

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Related Compounds

carbon dioxide;(4R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 160867125
2-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propane-1,2,3-triol
CID 138724778
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
methyl N-[[3-[[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]methyl]carbamate
CID 142603637
methyl N-[[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 138725140
methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6-carboxylate
CID 155014522
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide
CID 155380379
(8R)-8-(2-chloro-4-fluorophenyl)-7-[1-(difluoromethyl)pyrazol-3-yl]-10-(1,3-thiazol-2-yl)-4,5,6,8-tetrahydro-1H-pyrimido[1,6-c][1,3,7]oxadiazocin-3-one
CID 138723223
methyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate
CID 155380762
carbon dioxide;(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-methyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
CID 157302208
(3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(methoxymethyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine
CID 138725119
carbon dioxide;(3'R,4S)-3'-(2-chloro-4-fluorophenyl)-4'-[1-(difluoromethyl)pyrazol-3-yl]-3-propyl-1'-(1,3-thiazol-2-yl)spiro[1,3-oxazolidine-4,6'-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine]-2-one
CID 157159440

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[[(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-oxazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-4-[[(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-oxazolidine-4-carboxylate (CID 138725003) is methyl (4S)-4-[[(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-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-4-[[(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-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-4-[[(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-oxazolidine-4-carboxylate is COC(=O)[C@]1(CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2)COC(=O)N1.
What is the InChIKey of methyl (4S)-4-[[(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-oxazolidine-4-carboxylate?
The InChIKey is RUXAZVXLZDXCIG-SBUREZEXSA-N. The full InChI is InChI=1S/C23H18ClF3N6O4S/c1-36-20(34)23(10-37-22(35)31-23)9-15-16(14-4-6-33(32-14)21(26)27)17(12-3-2-11(25)8-13(12)24)30-18(29-15)19-28-5-7-38-19/h2-8,17,21H,9-10H2,1H3,(H,29,30)(H,31,35)/t17-,23-/m0/s1.
What are the key properties of methyl (4S)-4-[[(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-oxazolidine-4-carboxylate?
methyl (4S)-4-[[(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-oxazolidine-4-carboxylate has a molecular weight of 566.95 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[[(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-oxazolidine-4-carboxylate is sourced from PubChem (CID 138725003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).