ethanimidoyl 2-[4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]ethanimidate

C26H28F3N7O2 — CID 91322642

About ethanimidoyl 2-[4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]ethanimidate

ethanimidoyl 2-[4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]ethanimidate (PubChem CID 91322642) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is ethanimidoyl 2-[4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]ethanimidate.

Molecular Properties

• Compound Name: ethanimidoyl 2-[4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]ethanimidate
• PubChem CID: 91322642
• Molecular Formula: C26H28F3N7O2
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.23
• IUPAC Name: ethanimidoyl 2-[4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]ethanimidate
• SMILES: [H]/N=C(/CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1)O/C(C)=N/[H]
• InChI: InChI=1S/C26H28F3N7O2/c1-16(31)38-24(32)14-36-8-5-17(6-9-36)7-10-37-23-4-3-18(11-19(23)26(27,28)29)20-12-22-25(21(13-30)34-20)33-15-35(22)2/h3-4,11-12,15,17,31-32H,5-10,14H2,1-2H3/b31-16+,32-24-
• InChIKey: DLZLQGDCBWBZPA-MGCRZHQESA-N
• XLogP: 5.00
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 2-[4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]ethanimidate?

The IUPAC name of ethanimidoyl 2-[4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]ethanimidate (CID 91322642) is ethanimidoyl 2-[4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]ethanimidate.

What is the SMILES notation for ethanimidoyl 2-[4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]ethanimidate?

The canonical SMILES for ethanimidoyl 2-[4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]ethanimidate is [H]/N=C(/CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1)O/C(C)=N/[H].

What is the InChIKey of ethanimidoyl 2-[4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]ethanimidate?

The InChIKey is DLZLQGDCBWBZPA-MGCRZHQESA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-16(31)38-24(32)14-36-8-5-17(6-9-36)7-10-37-23-4-3-18(11-19(23)26(27,28)29)20-12-22-25(21(13-30)34-20)33-15-35(22)2/h3-4,11-12,15,17,31-32H,5-10,14H2,1-2H3/b31-16+,32-24-.

What are the key properties of ethanimidoyl 2-[4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]ethanimidate?

ethanimidoyl 2-[4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]ethanimidate has a molecular weight of 527.55 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethanimidoyl 2-[4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]ethanimidate is sourced from PubChem (CID 91322642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).