tert-butyl 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-3-yloxypyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole

C47H44F4N12O6 — CID 157317623

About tert-butyl 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-3-yloxypyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole

tert-butyl 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-3-yloxypyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole (PubChem CID 157317623) has the molecular formula C47H44F4N12O6 and a molecular weight of 948.94 g/mol. Its IUPAC name is tert-butyl 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-3-yloxypyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: tert-butyl 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-3-yloxypyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
• PubChem CID: 157317623
• Molecular Formula: C47H44F4N12O6
• Molecular Weight: 948.94 g/mol
• Exact Mass: 948.34
• IUPAC Name: tert-butyl 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-3-yloxypyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1.Fc1ccccc1Cn1nc(-c2ncc(F)c(OC3CCNC3)n2)cc1-c1ccon1
• InChI: InChI=1S/C26H26F2N6O4.C21H18F2N6O2/c1-26(2,3)38-25(35)33-10-8-17(15-33)37-24-19(28)13-29-23(30-24)21-12-22(20-9-11-36-32-20)34(31-21)14-16-6-4-5-7-18(16)27;22-15-4-2-1-3-13(15)12-29-19(17-6-8-30-28-17)9-18(27-29)20-25-11-16(23)21(26-20)31-14-5-7-24-10-14/h4-7,9,11-13,17H,8,10,14-15H2,1-3H3;1-4,6,8-9,11,14,24H,5,7,10,12H2
• InChIKey: BDUIJBRXWJCOAO-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 199.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.94
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-3-yloxypyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole?

The IUPAC name of tert-butyl 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-3-yloxypyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole (CID 157317623) is tert-butyl 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-3-yloxypyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole.

What is the SMILES notation for tert-butyl 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-3-yloxypyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole?

The canonical SMILES for tert-butyl 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-3-yloxypyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole is CC(C)(C)OC(=O)N1CCC(Oc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1.Fc1ccccc1Cn1nc(-c2ncc(F)c(OC3CCNC3)n2)cc1-c1ccon1.

What is the InChIKey of tert-butyl 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-3-yloxypyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole?

The InChIKey is BDUIJBRXWJCOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O4.C21H18F2N6O2/c1-26(2,3)38-25(35)33-10-8-17(15-33)37-24-19(28)13-29-23(30-24)21-12-22(20-9-11-36-32-20)34(31-21)14-16-6-4-5-7-18(16)27;22-15-4-2-1-3-13(15)12-29-19(17-6-8-30-28-17)9-18(27-29)20-25-11-16(23)21(26-20)31-14-5-7-24-10-14/h4-7,9,11-13,17H,8,10,14-15H2,1-3H3;1-4,6,8-9,11,14,24H,5,7,10,12H2.

What are the key properties of tert-butyl 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-3-yloxypyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole?

tert-butyl 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-3-yloxypyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole has a molecular weight of 948.94 g/mol, XLogP of 7.77, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-3-yloxypyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 157317623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).