1,2-dimethyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline

C26H32F3N7O — CID 121373518

IUPAC1,2-dimethyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline
SMILESCC1CN(c2nn(C3CCOCC3)c3c2CNCC3)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc2N1C
InChIInChI=1S/C26H32F3N7O/c1-16-14-35(25-20-13-30-7-4-22(20)36(32-25)18-5-8-37-9-6-18)24-11-21(26(27,28)29)19(10-23(24)34(16)3)17-12-31-33(2)15-17/h10-12,15-16,18,30H,4-9,13-14H2,1-3H3
InChIKeySQQMNGIIHAASJD-UHFFFAOYSA-N
MW515.58 g/mol
LogP4.28
Rot. Bonds3

About 1,2-dimethyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline

1,2-dimethyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline (PubChem CID 121373518) has the molecular formula C26H32F3N7O and a molecular weight of 515.58 g/mol. Its IUPAC name is 1,2-dimethyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline.

Molecular Properties

Compound Name1,2-dimethyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline
PubChem CID121373518
Molecular FormulaC26H32F3N7O
Molecular Weight515.58 g/mol
Exact Mass515.26
IUPAC Name1,2-dimethyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline
SMILESCC1CN(c2nn(C3CCOCC3)c3c2CNCC3)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc2N1C
InChIInChI=1S/C26H32F3N7O/c1-16-14-35(25-20-13-30-7-4-22(20)36(32-25)18-5-8-37-9-6-18)24-11-21(26(27,28)29)19(10-23(24)34(16)3)17-12-31-33(2)15-17/h10-12,15-16,18,30H,4-9,13-14H2,1-3H3
InChIKeySQQMNGIIHAASJD-UHFFFAOYSA-N
XLogP4.28
TPSA63.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
The IUPAC name of 1,2-dimethyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline (CID 121373518) is 1,2-dimethyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline.
What is the SMILES notation for 1,2-dimethyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
The canonical SMILES for 1,2-dimethyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline is CC1CN(c2nn(C3CCOCC3)c3c2CNCC3)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc2N1C.
What is the InChIKey of 1,2-dimethyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
The InChIKey is SQQMNGIIHAASJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O/c1-16-14-35(25-20-13-30-7-4-22(20)36(32-25)18-5-8-37-9-6-18)24-11-21(26(27,28)29)19(10-23(24)34(16)3)17-12-31-33(2)15-17/h10-12,15-16,18,30H,4-9,13-14H2,1-3H3.
What are the key properties of 1,2-dimethyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
1,2-dimethyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline has a molecular weight of 515.58 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline is sourced from PubChem (CID 121373518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).