5-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine

C26H34F3N7O — CID 139398718

IUPAC5-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CC(C)N(C)c2cc(-c3cnn(C)c3)c(C(F)(F)F)cc21
InChIInChI=1S/C26H34F3N7O/c1-16-14-36(25(30)20-13-31-7-4-22(20)33-18-5-8-37-9-6-18)24-11-21(26(27,28)29)19(10-23(24)35(16)3)17-12-32-34(2)15-17/h10-12,15-16,18,30-31,33H,4-9,13-14H2,1-3H3/b30-25+
InChIKeyZGAKGLDIJWAKCQ-QCWLDUFUSA-N
MW517.60 g/mol
LogP3.74
Rot. Bonds4

About 5-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine

5-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine (PubChem CID 139398718) has the molecular formula C26H34F3N7O and a molecular weight of 517.60 g/mol. Its IUPAC name is 5-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine.

Molecular Properties

Compound Name5-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine
PubChem CID139398718
Molecular FormulaC26H34F3N7O
Molecular Weight517.60 g/mol
Exact Mass517.28
IUPAC Name5-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CC(C)N(C)c2cc(-c3cnn(C)c3)c(C(F)(F)F)cc21
InChIInChI=1S/C26H34F3N7O/c1-16-14-36(25(30)20-13-31-7-4-22(20)33-18-5-8-37-9-6-18)24-11-21(26(27,28)29)19(10-23(24)35(16)3)17-12-32-34(2)15-17/h10-12,15-16,18,30-31,33H,4-9,13-14H2,1-3H3/b30-25+
InChIKeyZGAKGLDIJWAKCQ-QCWLDUFUSA-N
XLogP3.74
TPSA81.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 53.74
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine?
The IUPAC name of 5-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine (CID 139398718) is 5-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine.
What is the SMILES notation for 5-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine?
The canonical SMILES for 5-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine is [H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CC(C)N(C)c2cc(-c3cnn(C)c3)c(C(F)(F)F)cc21.
What is the InChIKey of 5-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine?
The InChIKey is ZGAKGLDIJWAKCQ-QCWLDUFUSA-N. The full InChI is InChI=1S/C26H34F3N7O/c1-16-14-36(25(30)20-13-31-7-4-22(20)33-18-5-8-37-9-6-18)24-11-21(26(27,28)29)19(10-23(24)35(16)3)17-12-32-34(2)15-17/h10-12,15-16,18,30-31,33H,4-9,13-14H2,1-3H3/b30-25+.
What are the key properties of 5-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine?
5-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine has a molecular weight of 517.60 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine is sourced from PubChem (CID 139398718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).