1-[3-[(3S)-7-(1,1-difluorobut-3-enyl)-3,4-dimethyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C31H39F2N7O2 — CID 139399052

About 1-[3-[(3S)-7-(1,1-difluorobut-3-enyl)-3,4-dimethyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[(3S)-7-(1,1-difluorobut-3-enyl)-3,4-dimethyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 139399052) has the molecular formula C31H39F2N7O2 and a molecular weight of 579.70 g/mol. Its IUPAC name is 1-[3-[(3S)-7-(1,1-difluorobut-3-enyl)-3,4-dimethyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(3S)-7-(1,1-difluorobut-3-enyl)-3,4-dimethyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 139399052
• Molecular Formula: C31H39F2N7O2
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.31
• IUPAC Name: 1-[3-[(3S)-7-(1,1-difluorobut-3-enyl)-3,4-dimethyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: C=CCC(F)(F)c1cc2c(cc1-c1cnn(C)c1)N(C)[C@@H](C)CN2c1nn(C2CCOCC2)c2c1CN(C(C)=O)CC2
• InChI: InChI=1S/C31H39F2N7O2/c1-6-10-31(32,33)26-15-29-28(14-24(26)22-16-34-36(4)18-22)37(5)20(2)17-39(29)30-25-19-38(21(3)41)11-7-27(25)40(35-30)23-8-12-42-13-9-23/h6,14-16,18,20,23H,1,7-13,17,19H2,2-5H3/t20-/m0/s1
• InChIKey: OTGWWZCMGMRERP-FQEVSTJZSA-N
• XLogP: 5.18
• TPSA: 71.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-7-(1,1-difluorobut-3-enyl)-3,4-dimethyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-[(3S)-7-(1,1-difluorobut-3-enyl)-3,4-dimethyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 139399052) is 1-[3-[(3S)-7-(1,1-difluorobut-3-enyl)-3,4-dimethyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-[(3S)-7-(1,1-difluorobut-3-enyl)-3,4-dimethyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-[(3S)-7-(1,1-difluorobut-3-enyl)-3,4-dimethyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is C=CCC(F)(F)c1cc2c(cc1-c1cnn(C)c1)N(C)[C@@H](C)CN2c1nn(C2CCOCC2)c2c1CN(C(C)=O)CC2.

What is the InChIKey of 1-[3-[(3S)-7-(1,1-difluorobut-3-enyl)-3,4-dimethyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is OTGWWZCMGMRERP-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H39F2N7O2/c1-6-10-31(32,33)26-15-29-28(14-24(26)22-16-34-36(4)18-22)37(5)20(2)17-39(29)30-25-19-38(21(3)41)11-7-27(25)40(35-30)23-8-12-42-13-9-23/h6,14-16,18,20,23H,1,7-13,17,19H2,2-5H3/t20-/m0/s1.

What are the key properties of 1-[3-[(3S)-7-(1,1-difluorobut-3-enyl)-3,4-dimethyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-[(3S)-7-(1,1-difluorobut-3-enyl)-3,4-dimethyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 579.70 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3S)-7-(1,1-difluorobut-3-enyl)-3,4-dimethyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 139399052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).