ethyl 4-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]piperidine-1-carboxylate

C28H32FN5O2 — CID 45216418

About ethyl 4-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 45216418) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is ethyl 4-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 45216418
• Molecular Formula: C28H32FN5O2
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.25
• IUPAC Name: ethyl 4-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(N2CCCC(c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)CC1
• InChI: InChI=1S/C28H32FN5O2/c1-2-36-28(35)33-15-11-22(12-16-33)34-14-6-8-21(19-34)26-24(23-9-3-4-10-25(23)29)18-31-27(32-26)20-7-5-13-30-17-20/h3-5,7,9-10,13,17-18,21-22H,2,6,8,11-12,14-16,19H2,1H3
• InChIKey: AQSJQIIBBLREIJ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 71.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]piperidine-1-carboxylate (CID 45216418) is ethyl 4-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCCC(c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)CC1.

What is the InChIKey of ethyl 4-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]piperidine-1-carboxylate?

The InChIKey is AQSJQIIBBLREIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-2-36-28(35)33-15-11-22(12-16-33)34-14-6-8-21(19-34)26-24(23-9-3-4-10-25(23)29)18-31-27(32-26)20-7-5-13-30-17-20/h3-5,7,9-10,13,17-18,21-22H,2,6,8,11-12,14-16,19H2,1H3.

What are the key properties of ethyl 4-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]piperidine-1-carboxylate?

ethyl 4-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 489.60 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 45216418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).