2-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-oxazole;N,N-diethyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine;1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol

C59H44ClF12N17O4 — CID 159213425

About 2-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-oxazole;N,N-diethyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine;1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol

2-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-oxazole;N,N-diethyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine;1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol (PubChem CID 159213425) has the molecular formula C59H44ClF12N17O4 and a molecular weight of 1318.54 g/mol. Its IUPAC name is 2-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-oxazole;N,N-diethyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine;1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-oxazole;N,N-diethyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine;1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
• PubChem CID: 159213425
• Molecular Formula: C59H44ClF12N17O4
• Molecular Weight: 1318.54 g/mol
• Exact Mass: 1317.33
• IUPAC Name: 2-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-oxazole;N,N-diethyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine;1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
• SMILES: CCN(CC)c1nc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)ncc1F.Fc1ccccc1Cn1nc(-c2ncc(F)c(Cl)n2)cc1-c1ncco1.OC(CNc1nc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H14F8N6O2.C21H20F2N6O.C17H10ClF2N5O/c22-12-4-2-1-3-11(12)9-35-15(18-30-5-6-37-18)7-14(34-35)17-31-8-13(23)16(33-17)32-10-19(36,20(24,25)26)21(27,28)29;1-3-28(4-2)20-16(23)12-25-19(26-20)17-11-18(21-24-9-10-30-21)29(27-17)13-14-7-5-6-8-15(14)22;18-15-12(20)8-22-16(23-15)13-7-14(17-21-5-6-26-17)25(24-13)9-10-3-1-2-4-11(10)19/h1-8,36H,9-10H2,(H,31,32,33);5-12H,3-4,13H2,1-2H3;1-8H,9H2
• InChIKey: KQTVVJLKYRKWEJ-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 244.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.54
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-oxazole;N,N-diethyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine;1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?

The IUPAC name of 2-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-oxazole;N,N-diethyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine;1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol (CID 159213425) is 2-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-oxazole;N,N-diethyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine;1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol.

What is the SMILES notation for 2-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-oxazole;N,N-diethyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine;1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?

The canonical SMILES for 2-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-oxazole;N,N-diethyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine;1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol is CCN(CC)c1nc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)ncc1F.Fc1ccccc1Cn1nc(-c2ncc(F)c(Cl)n2)cc1-c1ncco1.OC(CNc1nc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-oxazole;N,N-diethyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine;1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?

The InChIKey is KQTVVJLKYRKWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F8N6O2.C21H20F2N6O.C17H10ClF2N5O/c22-12-4-2-1-3-11(12)9-35-15(18-30-5-6-37-18)7-14(34-35)17-31-8-13(23)16(33-17)32-10-19(36,20(24,25)26)21(27,28)29;1-3-28(4-2)20-16(23)12-25-19(26-20)17-11-18(21-24-9-10-30-21)29(27-17)13-14-7-5-6-8-15(14)22;18-15-12(20)8-22-16(23-15)13-7-14(17-21-5-6-26-17)25(24-13)9-10-3-1-2-4-11(10)19/h1-8,36H,9-10H2,(H,31,32,33);5-12H,3-4,13H2,1-2H3;1-8H,9H2.

What are the key properties of 2-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-oxazole;N,N-diethyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine;1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?

2-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-oxazole;N,N-diethyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine;1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol has a molecular weight of 1318.54 g/mol, XLogP of 12.73, 18 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-oxazole;N,N-diethyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine;1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol is sourced from PubChem (CID 159213425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).