5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]-3H-pyridin-4-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-phenylsulfanyl-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one

C62H45F6N15O8S2 — CID 157441933

About 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]-3H-pyridin-4-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-phenylsulfanyl-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one

5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]-3H-pyridin-4-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-phenylsulfanyl-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one (PubChem CID 157441933) has the molecular formula C62H45F6N15O8S2 and a molecular weight of 1306.26 g/mol. Its IUPAC name is 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]-3H-pyridin-4-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-phenylsulfanyl-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]-3H-pyridin-4-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-phenylsulfanyl-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one
• PubChem CID: 157441933
• Molecular Formula: C62H45F6N15O8S2
• Molecular Weight: 1306.26 g/mol
• Exact Mass: 1305.29
• IUPAC Name: 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]-3H-pyridin-4-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-phenylsulfanyl-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one
• SMILES: O=C1CC(c2cc(-c3ccon3)n(Cc3c(F)ccc(F)c3F)n2)=NC=C1F.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1S(=O)(=O)N1CCCC1.O=c1[nH]c(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)ncc1Sc1ccccc1
• InChI: InChI=1S/C23H16FN5O2S.C21H19FN6O4S.C18H10F4N4O2/c24-17-9-5-4-6-15(17)14-29-19(23-25-10-11-31-23)12-18(28-29)21-26-13-20(22(30)27-21)32-16-7-2-1-3-8-16;22-15-6-2-1-5-14(15)13-28-18(16-7-10-32-26-16)11-17(25-28)20-23-12-19(21(29)24-20)33(30,31)27-8-3-4-9-27;19-10-1-2-11(20)18(22)9(10)8-26-16(13-3-4-28-25-13)5-15(24-26)14-6-17(27)12(21)7-23-14/h1-13H,14H2,(H,26,27,30);1-2,5-7,10-12H,3-4,8-9,13H2,(H,23,24,29);1-5,7H,6,8H2
• InChIKey: BRTSNISNSXLZQX-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 289.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.26
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]-3H-pyridin-4-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-phenylsulfanyl-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one?

The IUPAC name of 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]-3H-pyridin-4-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-phenylsulfanyl-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one (CID 157441933) is 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]-3H-pyridin-4-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-phenylsulfanyl-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one.

What is the SMILES notation for 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]-3H-pyridin-4-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-phenylsulfanyl-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one?

The canonical SMILES for 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]-3H-pyridin-4-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-phenylsulfanyl-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one is O=C1CC(c2cc(-c3ccon3)n(Cc3c(F)ccc(F)c3F)n2)=NC=C1F.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1S(=O)(=O)N1CCCC1.O=c1[nH]c(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)ncc1Sc1ccccc1.

What is the InChIKey of 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]-3H-pyridin-4-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-phenylsulfanyl-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one?

The InChIKey is BRTSNISNSXLZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O2S.C21H19FN6O4S.C18H10F4N4O2/c24-17-9-5-4-6-15(17)14-29-19(23-25-10-11-31-23)12-18(28-29)21-26-13-20(22(30)27-21)32-16-7-2-1-3-8-16;22-15-6-2-1-5-14(15)13-28-18(16-7-10-32-26-16)11-17(25-28)20-23-12-19(21(29)24-20)33(30,31)27-8-3-4-9-27;19-10-1-2-11(20)18(22)9(10)8-26-16(13-3-4-28-25-13)5-15(24-26)14-6-17(27)12(21)7-23-14/h1-13H,14H2,(H,26,27,30);1-2,5-7,10-12H,3-4,8-9,13H2,(H,23,24,29);1-5,7H,6,8H2.

What are the key properties of 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]-3H-pyridin-4-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-phenylsulfanyl-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one?

5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]-3H-pyridin-4-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-phenylsulfanyl-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one has a molecular weight of 1306.26 g/mol, XLogP of 10.46, 16 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]-3H-pyridin-4-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-phenylsulfanyl-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one is sourced from PubChem (CID 157441933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).