6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline

C31H42F2N8O — CID 139398525

IUPAC6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline
SMILESC=CCC(F)(F)c1cc2c(cc1-c1cnn(C)c1)N(C)CCN2C1=NN(C2CCN(C3COC3)CC2)C2CCNCC12
InChIInChI=1S/C31H42F2N8O/c1-4-8-31(32,33)26-15-29-28(14-24(26)21-16-35-38(3)18-21)37(2)12-13-40(29)30-25-17-34-9-5-27(25)41(36-30)22-6-10-39(11-7-22)23-19-42-20-23/h4,14-16,18,22-23,25,27,34H,1,5-13,17,19-20H2,2-3H3
InChIKeyKQYRJHWBRHJIBT-UHFFFAOYSA-N
MW580.73 g/mol
LogP3.48
Rot. Bonds6

About 6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline

6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline (PubChem CID 139398525) has the molecular formula C31H42F2N8O and a molecular weight of 580.73 g/mol. Its IUPAC name is 6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[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-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline
PubChem CID139398525
Molecular FormulaC31H42F2N8O
Molecular Weight580.73 g/mol
Exact Mass580.34
IUPAC Name6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline
SMILESC=CCC(F)(F)c1cc2c(cc1-c1cnn(C)c1)N(C)CCN2C1=NN(C2CCN(C3COC3)CC2)C2CCNCC12
InChIInChI=1S/C31H42F2N8O/c1-4-8-31(32,33)26-15-29-28(14-24(26)21-16-35-38(3)18-21)37(2)12-13-40(29)30-25-17-34-9-5-27(25)41(36-30)22-6-10-39(11-7-22)23-19-42-20-23/h4,14-16,18,22-23,25,27,34H,1,5-13,17,19-20H2,2-3H3
InChIKeyKQYRJHWBRHJIBT-UHFFFAOYSA-N
XLogP3.48
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline with MolForge

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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-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[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-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline (CID 139398525) is 6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[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-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[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-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline is C=CCC(F)(F)c1cc2c(cc1-c1cnn(C)c1)N(C)CCN2C1=NN(C2CCN(C3COC3)CC2)C2CCNCC12.
What is the InChIKey of 6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline?
The InChIKey is KQYRJHWBRHJIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N8O/c1-4-8-31(32,33)26-15-29-28(14-24(26)21-16-35-38(3)18-21)37(2)12-13-40(29)30-25-17-34-9-5-27(25)41(36-30)22-6-10-39(11-7-22)23-19-42-20-23/h4,14-16,18,22-23,25,27,34H,1,5-13,17,19-20H2,2-3H3.
What are the key properties of 6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline?
6-(1,1-difluorobut-3-enyl)-1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline has a molecular weight of 580.73 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-[1-(oxetan-3-yl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroquinoxaline is sourced from PubChem (CID 139398525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).