5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole

C52H39F4N17O6S2 — CID 159091126

IUPAC5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole
SMILESCN(C)S(=O)(=O)c1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]c1=O.Fc1cnccc1Cn1nc(-c2ncccn2)cc1-c1ccon1.O=c1[nH]c(-c2cc(-c3cscn3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C19H17FN6O4S.C17H11F2N5OS.C16H11FN6O/c1-25(2)31(28,29)17-10-21-18(22-19(17)27)15-9-16(14-7-8-30-24-14)26(23-15)11-12-5-3-4-6-13(12)20;18-11-4-2-1-3-10(11)7-24-15(14-8-26-9-21-14)5-13(23-24)16-20-6-12(19)17(25)22-16;17-12-9-18-6-2-11(12)10-23-15(13-3-7-24-22-13)8-14(21-23)16-19-4-1-5-20-16/h3-10H,11H2,1-2H3,(H,21,22,27);1-6,8-9H,7H2,(H,20,22,25);1-9H,10H2
InChIKeyKCBLVRKEPXDJEK-UHFFFAOYSA-N
MW1138.12 g/mol
LogP7.39
Rot. Bonds14

About 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole

5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole (PubChem CID 159091126) has the molecular formula C52H39F4N17O6S2 and a molecular weight of 1138.12 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole
PubChem CID159091126
Molecular FormulaC52H39F4N17O6S2
Molecular Weight1138.12 g/mol
Exact Mass1137.26
IUPAC Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole
SMILESCN(C)S(=O)(=O)c1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]c1=O.Fc1cnccc1Cn1nc(-c2ncccn2)cc1-c1ccon1.O=c1[nH]c(-c2cc(-c3cscn3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C19H17FN6O4S.C17H11F2N5OS.C16H11FN6O/c1-25(2)31(28,29)17-10-21-18(22-19(17)27)15-9-16(14-7-8-30-24-14)26(23-15)11-12-5-3-4-6-13(12)20;18-11-4-2-1-3-10(11)7-24-15(14-8-26-9-21-14)5-13(23-24)16-20-6-12(19)17(25)22-16;17-12-9-18-6-2-11(12)10-23-15(13-3-7-24-22-13)8-14(21-23)16-19-4-1-5-20-16/h3-10H,11H2,1-2H3,(H,21,22,27);1-6,8-9H,7H2,(H,20,22,25);1-9H,10H2
InChIKeyKCBLVRKEPXDJEK-UHFFFAOYSA-N
XLogP7.39
TPSA285.96 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.12
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole?
The IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole (CID 159091126) is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole?
The canonical SMILES for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole is CN(C)S(=O)(=O)c1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]c1=O.Fc1cnccc1Cn1nc(-c2ncccn2)cc1-c1ccon1.O=c1[nH]c(-c2cc(-c3cscn3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole?
The InChIKey is KCBLVRKEPXDJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O4S.C17H11F2N5OS.C16H11FN6O/c1-25(2)31(28,29)17-10-21-18(22-19(17)27)15-9-16(14-7-8-30-24-14)26(23-15)11-12-5-3-4-6-13(12)20;18-11-4-2-1-3-10(11)7-24-15(14-8-26-9-21-14)5-13(23-24)16-20-6-12(19)17(25)22-16;17-12-9-18-6-2-11(12)10-23-15(13-3-7-24-22-13)8-14(21-23)16-19-4-1-5-20-16/h3-10H,11H2,1-2H3,(H,21,22,27);1-6,8-9H,7H2,(H,20,22,25);1-9H,10H2.
What are the key properties of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole?
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole has a molecular weight of 1138.12 g/mol, XLogP of 7.39, 14 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N,N-dimethyl-6-oxo-1H-pyrimidine-5-sulfonamide;3-[1-[(3-fluoro-4-pyridinyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 159091126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).