1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C25H29F3N6O2 — CID 145091833

About 1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 145091833) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 145091833
• Molecular Formula: C25H29F3N6O2
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.23
• IUPAC Name: 1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: [H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cn(C)nc3C(F)(F)F)ccc21
• InChI: InChI=1S/C25H29F3N6O2/c1-15(35)33-9-7-21(30-18-13-36-14-18)20(12-33)24(29)34-8-3-4-17-10-16(5-6-22(17)34)19-11-32(2)31-23(19)25(26,27)28/h5-6,10-11,18,29-30H,3-4,7-9,12-14H2,1-2H3/b29-24+
• InChIKey: OQTWNUVZNPXEBX-RMLRFSFXSA-N
• XLogP: 3.33
• TPSA: 86.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 145091833) is 1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cn(C)nc3C(F)(F)F)ccc21.

What is the InChIKey of 1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is OQTWNUVZNPXEBX-RMLRFSFXSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-15(35)33-9-7-21(30-18-13-36-14-18)20(12-33)24(29)34-8-3-4-17-10-16(5-6-22(17)34)19-11-32(2)31-23(19)25(26,27)28/h5-6,10-11,18,29-30H,3-4,7-9,12-14H2,1-2H3/b29-24+.

What are the key properties of 1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 502.54 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 145091833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).