1-[3-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxetan-3-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C24H28F2N6O2 — CID 121416872

About 1-[3-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxetan-3-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxetan-3-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121416872) has the molecular formula C24H28F2N6O2 and a molecular weight of 470.52 g/mol. Its IUPAC name is 1-[3-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxetan-3-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxetan-3-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 121416872
• Molecular Formula: C24H28F2N6O2
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.22
• IUPAC Name: 1-[3-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxetan-3-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCC2C(C1)C(N1CCc3cc(-c4cnn(C)c4)c(C(F)F)cc31)=NN2C1COC1
• InChI: InChI=1S/C24H28F2N6O2/c1-14(33)30-5-4-21-20(11-30)24(28-32(21)17-12-34-13-17)31-6-3-15-7-18(16-9-27-29(2)10-16)19(23(25)26)8-22(15)31/h7-10,17,20-21,23H,3-6,11-13H2,1-2H3
• InChIKey: FGEMUJOCEFZNSH-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 66.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxetan-3-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxetan-3-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121416872) is 1-[3-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxetan-3-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxetan-3-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxetan-3-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCC2C(C1)C(N1CCc3cc(-c4cnn(C)c4)c(C(F)F)cc31)=NN2C1COC1.

What is the InChIKey of 1-[3-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxetan-3-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is FGEMUJOCEFZNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O2/c1-14(33)30-5-4-21-20(11-30)24(28-32(21)17-12-34-13-17)31-6-3-15-7-18(16-9-27-29(2)10-16)19(23(25)26)8-22(15)31/h7-10,17,20-21,23H,3-6,11-13H2,1-2H3.

What are the key properties of 1-[3-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxetan-3-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxetan-3-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 470.52 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxetan-3-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121416872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).