1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C23H26F4N6O2 — CID 121373582

About 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373582) has the molecular formula C23H26F4N6O2 and a molecular weight of 494.49 g/mol. Its IUPAC name is 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 121373582
• Molecular Formula: C23H26F4N6O2
• Molecular Weight: 494.49 g/mol
• Exact Mass: 494.21
• IUPAC Name: 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCC2=C(C1)C(Nc1ccc(-c3cn(C)nc3C(F)(F)F)cc1F)NN2C1CCOC1
• InChI: InChI=1S/C23H26F4N6O2/c1-13(34)32-7-5-20-17(11-32)22(30-33(20)15-6-8-35-12-15)28-19-4-3-14(9-18(19)24)16-10-31(2)29-21(16)23(25,26)27/h3-4,9-10,15,22,28,30H,5-8,11-12H2,1-2H3
• InChIKey: BBKXPEKMRDHOEJ-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.49
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373582) is 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCC2=C(C1)C(Nc1ccc(-c3cn(C)nc3C(F)(F)F)cc1F)NN2C1CCOC1.

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

The InChIKey is BBKXPEKMRDHOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N6O2/c1-13(34)32-7-5-20-17(11-32)22(30-33(20)15-6-8-35-12-15)28-19-4-3-14(9-18(19)24)16-10-31(2)29-21(16)23(25,26)27/h3-4,9-10,15,22,28,30H,5-8,11-12H2,1-2H3.

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

1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 494.49 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).