1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C25H29F3N6O2 — CID 121373455

About 1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373455) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 121373455
• Molecular Formula: C25H29F3N6O2
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.23
• IUPAC Name: 1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCC2C(C1)C(N1CCc3cc(-c4cn(C)nc4C(F)(F)F)ccc31)=NN2[C@@H]1CCOC1
• InChI: InChI=1S/C25H29F3N6O2/c1-15(35)32-8-6-22-20(13-32)24(30-34(22)18-7-10-36-14-18)33-9-5-17-11-16(3-4-21(17)33)19-12-31(2)29-23(19)25(26,27)28/h3-4,11-12,18,20,22H,5-10,13-14H2,1-2H3/t18-,20?,22?/m1/s1
• InChIKey: XHDNFCFYUCLGDH-HOHBBMLPSA-N
• XLogP: 3.12
• TPSA: 66.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373455) is 1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCC2C(C1)C(N1CCc3cc(-c4cn(C)nc4C(F)(F)F)ccc31)=NN2[C@@H]1CCOC1.

What is the InChIKey of 1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is XHDNFCFYUCLGDH-HOHBBMLPSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-15(35)32-8-6-22-20(13-32)24(30-34(22)18-7-10-36-14-18)33-9-5-17-11-16(3-4-21(17)33)19-12-31(2)29-23(19)25(26,27)28/h3-4,11-12,18,20,22H,5-10,13-14H2,1-2H3/t18-,20?,22?/m1/s1.

What are the key properties of 1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 502.54 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).