ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate

C30H34F3N5O3 — CID 129023798

About ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate

ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate (PubChem CID 129023798) has the molecular formula C30H34F3N5O3 and a molecular weight of 569.63 g/mol. Its IUPAC name is ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
• PubChem CID: 129023798
• Molecular Formula: C30H34F3N5O3
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.26
• IUPAC Name: ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
• SMILES: [H]/N=C(/c1c(-c2ccc(N(C)C3CCOCC3)nc2)cc(C(=O)OCC)nc1Nc1cccc(C(F)(F)F)c1)C(C)C
• InChI: InChI=1S/C30H34F3N5O3/c1-5-41-29(39)24-16-23(19-9-10-25(35-17-19)38(4)22-11-13-40-14-12-22)26(27(34)18(2)3)28(37-24)36-21-8-6-7-20(15-21)30(31,32)33/h6-10,15-18,22,34H,5,11-14H2,1-4H3,(H,36,37)/b34-27+
• InChIKey: TYSFGXQFJQRDJL-DNGXXSEMSA-N
• XLogP: 6.72
• TPSA: 100.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate?

The IUPAC name of ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate (CID 129023798) is ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate?

The canonical SMILES for ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate is [H]/N=C(/c1c(-c2ccc(N(C)C3CCOCC3)nc2)cc(C(=O)OCC)nc1Nc1cccc(C(F)(F)F)c1)C(C)C.

What is the InChIKey of ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate?

The InChIKey is TYSFGXQFJQRDJL-DNGXXSEMSA-N. The full InChI is InChI=1S/C30H34F3N5O3/c1-5-41-29(39)24-16-23(19-9-10-25(35-17-19)38(4)22-11-13-40-14-12-22)26(27(34)18(2)3)28(37-24)36-21-8-6-7-20(15-21)30(31,32)33/h6-10,15-18,22,34H,5,11-14H2,1-4H3,(H,36,37)/b34-27+.

What are the key properties of ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate?

ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate has a molecular weight of 569.63 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate is sourced from PubChem (CID 129023798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).