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

C27H34F3N7O2 — CID 137161599

IUPAC1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-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)N1CCN(C)c2cc(-c3cnn(C)c3)c(C(F)(F)F)cc21
InChIInChI=1S/C27H34F3N7O2/c1-17(38)36-7-4-23(33-19-5-10-39-11-6-19)21(16-36)26(31)37-9-8-34(2)24-12-20(18-14-32-35(3)15-18)22(13-25(24)37)27(28,29)30/h12-15,19,31,33H,4-11,16H2,1-3H3/b31-26+
InChIKeyMOTCZNZABGOXLM-GKPLWNPISA-N
MW545.61 g/mol
LogP3.61
Rot. Bonds4

About 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-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)-2,3-dihydroquinoxaline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 137161599) has the molecular formula C27H34F3N7O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID137161599
Molecular FormulaC27H34F3N7O2
Molecular Weight545.61 g/mol
Exact Mass545.27
IUPAC Name1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-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)N1CCN(C)c2cc(-c3cnn(C)c3)c(C(F)(F)F)cc21
InChIInChI=1S/C27H34F3N7O2/c1-17(38)36-7-4-23(33-19-5-10-39-11-6-19)21(16-36)26(31)37-9-8-34(2)24-12-20(18-14-32-35(3)15-18)22(13-25(24)37)27(28,29)30/h12-15,19,31,33H,4-11,16H2,1-3H3/b31-26+
InChIKeyMOTCZNZABGOXLM-GKPLWNPISA-N
XLogP3.61
TPSA89.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Related Compounds

N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 127047791
US11319299, Example 717
CID 137377608
US11319299, Example 715
CID 138551517
US11319299, Example 714
CID 164608237
US11319299, Example 716
CID 164608238
1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone
CID 118079240
1-[4-Acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone
CID 118079241
(3,3-Difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079259
2,2,2-Trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079260
(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079261
2,2,2-trifluoroethyl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079262
Propan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079292

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-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)-2,3-dihydroquinoxaline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 137161599) is 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-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)-2,3-dihydroquinoxaline-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)-2,3-dihydroquinoxaline-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)N1CCN(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)-2,3-dihydroquinoxaline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is MOTCZNZABGOXLM-GKPLWNPISA-N. The full InChI is InChI=1S/C27H34F3N7O2/c1-17(38)36-7-4-23(33-19-5-10-39-11-6-19)21(16-36)26(31)37-9-8-34(2)24-12-20(18-14-32-35(3)15-18)22(13-25(24)37)27(28,29)30/h12-15,19,31,33H,4-11,16H2,1-3H3/b31-26+.
What are the key properties of 1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-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)-2,3-dihydroquinoxaline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 545.61 g/mol, XLogP of 3.61, 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)-2,3-dihydroquinoxaline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 137161599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).