N-but-1-en-2-ylethanimine;N-(4-fluorophenyl)-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetaldehyde

C34H35F7N6O2 — CID 142580534

About N-but-1-en-2-ylethanimine;N-(4-fluorophenyl)-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetaldehyde

N-but-1-en-2-ylethanimine;N-(4-fluorophenyl)-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 142580534) has the molecular formula C34H35F7N6O2 and a molecular weight of 692.68 g/mol. Its IUPAC name is N-but-1-en-2-ylethanimine;N-(4-fluorophenyl)-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: N-but-1-en-2-ylethanimine;N-(4-fluorophenyl)-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 142580534
• Molecular Formula: C34H35F7N6O2
• Molecular Weight: 692.68 g/mol
• Exact Mass: 692.27
• IUPAC Name: N-but-1-en-2-ylethanimine;N-(4-fluorophenyl)-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetaldehyde
• SMILES: C=C(CC)/N=C/C.O=C(Nc1ccc(F)cc1)C1(c2ccc3c(n2)CCCN3c2ccnc(C(F)(F)F)n2)CC2(CC2)C1.O=CC(F)(F)F
• InChI: InChI=1S/C26H23F4N5O.C6H11N.C2HF3O/c27-16-3-5-17(6-4-16)32-23(36)25(14-24(15-25)10-11-24)20-8-7-19-18(33-20)2-1-13-35(19)21-9-12-31-22(34-21)26(28,29)30;1-4-6(3)7-5-2;3-2(4,5)1-6/h3-9,12H,1-2,10-11,13-15H2,(H,32,36);5H,3-4H2,1-2H3;1H/b;7-5+
• InChIKey: DEALLXIVIAVKMU-QVSSGMAGSA-N
• XLogP: 8.31
• TPSA: 100.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.68
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-ylethanimine;N-(4-fluorophenyl)-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of N-but-1-en-2-ylethanimine;N-(4-fluorophenyl)-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetaldehyde (CID 142580534) is N-but-1-en-2-ylethanimine;N-(4-fluorophenyl)-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for N-but-1-en-2-ylethanimine;N-(4-fluorophenyl)-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for N-but-1-en-2-ylethanimine;N-(4-fluorophenyl)-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetaldehyde is C=C(CC)/N=C/C.O=C(Nc1ccc(F)cc1)C1(c2ccc3c(n2)CCCN3c2ccnc(C(F)(F)F)n2)CC2(CC2)C1.O=CC(F)(F)F.

What is the InChIKey of N-but-1-en-2-ylethanimine;N-(4-fluorophenyl)-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is DEALLXIVIAVKMU-QVSSGMAGSA-N. The full InChI is InChI=1S/C26H23F4N5O.C6H11N.C2HF3O/c27-16-3-5-17(6-4-16)32-23(36)25(14-24(15-25)10-11-24)20-8-7-19-18(33-20)2-1-13-35(19)21-9-12-31-22(34-21)26(28,29)30;1-4-6(3)7-5-2;3-2(4,5)1-6/h3-9,12H,1-2,10-11,13-15H2,(H,32,36);5H,3-4H2,1-2H3;1H/b;7-5+;.

What are the key properties of N-but-1-en-2-ylethanimine;N-(4-fluorophenyl)-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetaldehyde?

N-but-1-en-2-ylethanimine;N-(4-fluorophenyl)-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 692.68 g/mol, XLogP of 8.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-1-en-2-ylethanimine;N-(4-fluorophenyl)-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 142580534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).