ethyl 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-hydroxy-3,6-dihydro-2H-pyridine-4-carboxylate

C25H22F2N6O4 — CID 90445979

About ethyl 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-hydroxy-3,6-dihydro-2H-pyridine-4-carboxylate

ethyl 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-hydroxy-3,6-dihydro-2H-pyridine-4-carboxylate (PubChem CID 90445979) has the molecular formula C25H22F2N6O4 and a molecular weight of 508.49 g/mol. Its IUPAC name is ethyl 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-hydroxy-3,6-dihydro-2H-pyridine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-hydroxy-3,6-dihydro-2H-pyridine-4-carboxylate
• PubChem CID: 90445979
• Molecular Formula: C25H22F2N6O4
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.17
• IUPAC Name: ethyl 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-hydroxy-3,6-dihydro-2H-pyridine-4-carboxylate
• SMILES: CCOC(=O)C1=C(O)CN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1
• InChI: InChI=1S/C25H22F2N6O4/c1-2-36-25(35)16-7-9-32(14-22(16)34)24-18(27)12-28-23(29-24)20-11-21(19-8-10-37-31-19)33(30-20)13-15-5-3-4-6-17(15)26/h3-6,8,10-12,34H,2,7,9,13-14H2,1H3
• InChIKey: XWIWBJISQIZUQD-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 119.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-hydroxy-3,6-dihydro-2H-pyridine-4-carboxylate?

The IUPAC name of ethyl 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-hydroxy-3,6-dihydro-2H-pyridine-4-carboxylate (CID 90445979) is ethyl 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-hydroxy-3,6-dihydro-2H-pyridine-4-carboxylate.

What is the SMILES notation for ethyl 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-hydroxy-3,6-dihydro-2H-pyridine-4-carboxylate?

The canonical SMILES for ethyl 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-hydroxy-3,6-dihydro-2H-pyridine-4-carboxylate is CCOC(=O)C1=C(O)CN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1.

What is the InChIKey of ethyl 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-hydroxy-3,6-dihydro-2H-pyridine-4-carboxylate?

The InChIKey is XWIWBJISQIZUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O4/c1-2-36-25(35)16-7-9-32(14-22(16)34)24-18(27)12-28-23(29-24)20-11-21(19-8-10-37-31-19)33(30-20)13-15-5-3-4-6-17(15)26/h3-6,8,10-12,34H,2,7,9,13-14H2,1H3.

What are the key properties of ethyl 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-hydroxy-3,6-dihydro-2H-pyridine-4-carboxylate?

ethyl 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-hydroxy-3,6-dihydro-2H-pyridine-4-carboxylate has a molecular weight of 508.49 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-hydroxy-3,6-dihydro-2H-pyridine-4-carboxylate is sourced from PubChem (CID 90445979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).