3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methoxy-2H-pyrrol-5-one

C39H26ClF4N11O4 — CID 158849783

About 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methoxy-2H-pyrrol-5-one

3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methoxy-2H-pyrrol-5-one (PubChem CID 158849783) has the molecular formula C39H26ClF4N11O4 and a molecular weight of 824.16 g/mol. Its IUPAC name is 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methoxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methoxy-2H-pyrrol-5-one
• PubChem CID: 158849783
• Molecular Formula: C39H26ClF4N11O4
• Molecular Weight: 824.16 g/mol
• Exact Mass: 823.18
• IUPAC Name: 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methoxy-2H-pyrrol-5-one
• SMILES: COC1=CC(=O)N(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1.Fc1ccccc1Cn1nc(-c2ncc(F)c(Cl)n2)cc1-c1ccon1
• InChI: InChI=1S/C22H16F2N6O3.C17H10ClF2N5O/c1-32-14-8-20(31)29(12-14)22-16(24)10-25-21(26-22)18-9-19(17-6-7-33-28-17)30(27-18)11-13-4-2-3-5-15(13)23;18-16-12(20)8-21-17(22-16)14-7-15(13-5-6-26-24-13)25(23-14)9-10-3-1-2-4-11(10)19/h2-10H,11-12H2,1H3;1-8H,9H2
• InChIKey: IZHLBFXNXRRJLH-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 168.80 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.16
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methoxy-2H-pyrrol-5-one?

The IUPAC name of 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methoxy-2H-pyrrol-5-one (CID 158849783) is 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methoxy-2H-pyrrol-5-one.

What is the SMILES notation for 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methoxy-2H-pyrrol-5-one?

The canonical SMILES for 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methoxy-2H-pyrrol-5-one is COC1=CC(=O)N(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1.Fc1ccccc1Cn1nc(-c2ncc(F)c(Cl)n2)cc1-c1ccon1.

What is the InChIKey of 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methoxy-2H-pyrrol-5-one?

The InChIKey is IZHLBFXNXRRJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6O3.C17H10ClF2N5O/c1-32-14-8-20(31)29(12-14)22-16(24)10-25-21(26-22)18-9-19(17-6-7-33-28-17)30(27-18)11-13-4-2-3-5-15(13)23;18-16-12(20)8-21-17(22-16)14-7-15(13-5-6-26-24-13)25(23-14)9-10-3-1-2-4-11(10)19/h2-10H,11-12H2,1H3;1-8H,9H2.

What are the key properties of 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methoxy-2H-pyrrol-5-one?

3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methoxy-2H-pyrrol-5-one has a molecular weight of 824.16 g/mol, XLogP of 7.17, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methoxy-2H-pyrrol-5-one is sourced from PubChem (CID 158849783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).