1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxetan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C46H51F5N12O4 — CID 145090929

About 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxetan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxetan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 145090929) has the molecular formula C46H51F5N12O4 and a molecular weight of 930.98 g/mol. Its IUPAC name is 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxetan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxetan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 145090929
• Molecular Formula: C46H51F5N12O4
• Molecular Weight: 930.98 g/mol
• Exact Mass: 930.41
• IUPAC Name: 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxetan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)cc3F)nn2CC2COC2)C1.CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2C2CCOCC2)C1
• InChI: InChI=1S/C23H24F4N6O2.C23H27FN6O2/c1-13(34)32-6-5-20-17(10-32)22(30-33(20)8-14-11-35-12-14)28-19-4-3-15(7-18(19)24)16-9-31(2)29-21(16)23(25,26)27;1-15(31)29-8-5-22-19(14-29)23(27-30(22)18-6-9-32-10-7-18)26-21-4-3-16(11-20(21)24)17-12-25-28(2)13-17/h3-4,7,9,14H,5-6,8,10-12H2,1-2H3,(H,28,30);3-4,11-13,18H,5-10,14H2,1-2H3,(H,26,27)
• InChIKey: GFSVRCTXLPZJHV-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 154.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.98
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxetan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxetan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 145090929) is 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxetan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxetan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxetan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)cc3F)nn2CC2COC2)C1.CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2C2CCOCC2)C1.

What is the InChIKey of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxetan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is GFSVRCTXLPZJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N6O2.C23H27FN6O2/c1-13(34)32-6-5-20-17(10-32)22(30-33(20)8-14-11-35-12-14)28-19-4-3-15(7-18(19)24)16-9-31(2)29-21(16)23(25,26)27;1-15(31)29-8-5-22-19(14-29)23(27-30(22)18-6-9-32-10-7-18)26-21-4-3-16(11-20(21)24)17-12-25-28(2)13-17/h3-4,7,9,14H,5-6,8,10-12H2,1-2H3,(H,28,30);3-4,11-13,18H,5-10,14H2,1-2H3,(H,26,27).

What are the key properties of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxetan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxetan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 930.98 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxetan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 145090929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).