2,2-difluoro-1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C26H30F2N6O2 — CID 121373772

About 2,2-difluoro-1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

2,2-difluoro-1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373772) has the molecular formula C26H30F2N6O2 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2,2-difluoro-1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2,2-difluoro-1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 121373772
• Molecular Formula: C26H30F2N6O2
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.24
• IUPAC Name: 2,2-difluoro-1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: Cn1cc(-c2ccc3c(c2)CCCN3c2nn(C3CCOCC3)c3c2CN(C(=O)C(F)F)CC3)cn1
• InChI: InChI=1S/C26H30F2N6O2/c1-31-15-19(14-29-31)17-4-5-22-18(13-17)3-2-9-33(22)25-21-16-32(26(35)24(27)28)10-6-23(21)34(30-25)20-7-11-36-12-8-20/h4-5,13-15,20,24H,2-3,6-12,16H2,1H3
• InChIKey: AMSFTGSJXRMOJJ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 68.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2-difluoro-1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373772) is 2,2-difluoro-1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2,2-difluoro-1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is Cn1cc(-c2ccc3c(c2)CCCN3c2nn(C3CCOCC3)c3c2CN(C(=O)C(F)F)CC3)cn1.

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

The InChIKey is AMSFTGSJXRMOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O2/c1-31-15-19(14-29-31)17-4-5-22-18(13-17)3-2-9-33(22)25-21-16-32(26(35)24(27)28)10-6-23(21)34(30-25)20-7-11-36-12-8-20/h4-5,13-15,20,24H,2-3,6-12,16H2,1H3.

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

2,2-difluoro-1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 496.56 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).