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

C28H35F2N7O — CID 139398708

IUPAC6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline
SMILESC=CCC(F)(F)c1cc2c(cc1-c1cnn(C)c1)N(C)CCN2c1nn(C2CCOCC2)c2c1CNCC2
InChIInChI=1S/C28H35F2N7O/c1-4-8-28(29,30)23-15-26-25(14-21(23)19-16-32-35(3)18-19)34(2)10-11-36(26)27-22-17-31-9-5-24(22)37(33-27)20-6-12-38-13-7-20/h4,14-16,18,20,31H,1,5-13,17H2,2-3H3
InChIKeyKXWRCIWUEAQHJE-UHFFFAOYSA-N
MW523.63 g/mol
LogP4.54
Rot. Bonds6

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

6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline (PubChem CID 139398708) has the molecular formula C28H35F2N7O and a molecular weight of 523.63 g/mol. Its IUPAC name is 6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline.

Molecular Properties

Compound Name6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline
PubChem CID139398708
Molecular FormulaC28H35F2N7O
Molecular Weight523.63 g/mol
Exact Mass523.29
IUPAC Name6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline
SMILESC=CCC(F)(F)c1cc2c(cc1-c1cnn(C)c1)N(C)CCN2c1nn(C2CCOCC2)c2c1CNCC2
InChIInChI=1S/C28H35F2N7O/c1-4-8-28(29,30)23-15-26-25(14-21(23)19-16-32-35(3)18-19)34(2)10-11-36(26)27-22-17-31-9-5-24(22)37(33-27)20-6-12-38-13-7-20/h4,14-16,18,20,31H,1,5-13,17H2,2-3H3
InChIKeyKXWRCIWUEAQHJE-UHFFFAOYSA-N
XLogP4.54
TPSA63.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline?
The IUPAC name of 6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline (CID 139398708) is 6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline.
What is the SMILES notation for 6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline?
The canonical SMILES for 6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline is C=CCC(F)(F)c1cc2c(cc1-c1cnn(C)c1)N(C)CCN2c1nn(C2CCOCC2)c2c1CNCC2.
What is the InChIKey of 6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline?
The InChIKey is KXWRCIWUEAQHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N7O/c1-4-8-28(29,30)23-15-26-25(14-21(23)19-16-32-35(3)18-19)34(2)10-11-36(26)27-22-17-31-9-5-24(22)37(33-27)20-6-12-38-13-7-20/h4,14-16,18,20,31H,1,5-13,17H2,2-3H3.
What are the key properties of 6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline?
6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline has a molecular weight of 523.63 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline is sourced from PubChem (CID 139398708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).