1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)spiro[2H-quinoxaline-3,1'-cyclopropane]-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C29H36F3N7O2 — CID 162575945

About 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)spiro[2H-quinoxaline-3,1'-cyclopropane]-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)spiro[2H-quinoxaline-3,1'-cyclopropane]-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 162575945) has the molecular formula C29H36F3N7O2 and a molecular weight of 571.65 g/mol. Its IUPAC name is 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)spiro[2H-quinoxaline-3,1'-cyclopropane]-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)spiro[2H-quinoxaline-3,1'-cyclopropane]-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 162575945
• Molecular Formula: C29H36F3N7O2
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.29
• IUPAC Name: 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)spiro[2H-quinoxaline-3,1'-cyclopropane]-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CC2(CC2)N(C)c2cc(-c3cnn(C)c3)c(C(F)(F)F)cc21
• InChI: InChI=1S/C29H36F3N7O2/c1-18(40)38-9-4-24(35-20-5-10-41-11-6-20)22(16-38)27(33)39-17-28(7-8-28)37(3)25-12-21(19-14-34-36(2)15-19)23(13-26(25)39)29(30,31)32/h12-15,20,33,35H,4-11,16-17H2,1-3H3/b33-27+
• InChIKey: RMGXIKMDFVSHPI-MUGXBBEHSA-N
• XLogP: 4.15
• TPSA: 89.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)spiro[2H-quinoxaline-3,1'-cyclopropane]-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)spiro[2H-quinoxaline-3,1'-cyclopropane]-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 162575945) is 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)spiro[2H-quinoxaline-3,1'-cyclopropane]-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)spiro[2H-quinoxaline-3,1'-cyclopropane]-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)spiro[2H-quinoxaline-3,1'-cyclopropane]-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CC2(CC2)N(C)c2cc(-c3cnn(C)c3)c(C(F)(F)F)cc21.

What is the InChIKey of 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)spiro[2H-quinoxaline-3,1'-cyclopropane]-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is RMGXIKMDFVSHPI-MUGXBBEHSA-N. The full InChI is InChI=1S/C29H36F3N7O2/c1-18(40)38-9-4-24(35-20-5-10-41-11-6-20)22(16-38)27(33)39-17-28(7-8-28)37(3)25-12-21(19-14-34-36(2)15-19)23(13-26(25)39)29(30,31)32/h12-15,20,33,35H,4-11,16-17H2,1-3H3/b33-27+.

What are the key properties of 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)spiro[2H-quinoxaline-3,1'-cyclopropane]-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)spiro[2H-quinoxaline-3,1'-cyclopropane]-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 571.65 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)spiro[2H-quinoxaline-3,1'-cyclopropane]-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 162575945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).