1-[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[3-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(1-hydroxypropan-2-yl)-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C₉₅H₁₁₁F₁₀N₂₅O₉S — CID 158855133

About 1-[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[3-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(1-hydroxypropan-2-yl)-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[3-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(1-hydroxypropan-2-yl)-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 158855133) has the molecular formula C₉₅H₁₁₁F₁₀N₂₅O₉S and a molecular weight of 1969.15 g/mol. Its IUPAC name is 1-[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[3-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(1-hydroxypropan-2-yl)-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[3-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(1-hydroxypropan-2-yl)-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 158855133
• Molecular Formula: C₉₅H₁₁₁F₁₀N₂₅O₉S
• Molecular Weight: 1969.15 g/mol
• Exact Mass: 1967.86
• IUPAC Name: 1-[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[3-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(1-hydroxypropan-2-yl)-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)cc3)nn2C(C)CO)C1.CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)c(F)c3)nn2C(C)CO)C1.CCC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4cnn(C)c4)cc3F)nn2C2CCN(C(C)=O)CC2)C1.CCC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4cnn(C)c4)cc3F)nn2C2CCS(=O)(=O)CC2)C1
• InChI: InChI=1S/C27H32F3N7O2.C25H29F3N6O3S.C22H25F3N6O2.C21H25FN6O2/c1-4-25(39)36-10-7-24-21(15-36)27(33-37(24)18-5-8-35(9-6-18)16(2)38)32-23-12-20(26(29)30)19(11-22(23)28)17-13-31-34(3)14-17;1-3-23(35)33-7-4-22-19(14-33)25(31-34(22)16-5-8-38(36,37)9-6-16)30-21-11-18(24(27)28)17(10-20(21)26)15-12-29-32(2)13-15;1-13(12-32)31-19-8-9-30(14(2)33)11-18(19)21(28-31)26-16-6-4-15(5-7-16)17-10-29(3)27-20(17)22(23,24)25;1-13(12-29)28-20-6-7-27(14(2)30)11-18(20)21(25-28)24-16-4-5-17(19(22)8-16)15-9-23-26(3)10-15/h11-14,18,26H,4-10,15H2,1-3H3,(H,32,33);10-13,16,24H,3-9,14H2,1-2H3,(H,30,31);4-7,10,13,32H,8-9,11-12H2,1-3H3,(H,26,28);4-5,8-10,13,29H,6-7,11-12H2,1-3H3,(H,24,25)
• InChIKey: IZYKONHOAHOTGD-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 366.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1969.15
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[3-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(1-hydroxypropan-2-yl)-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[3-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(1-hydroxypropan-2-yl)-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 158855133) is 1-[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[3-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(1-hydroxypropan-2-yl)-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[3-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(1-hydroxypropan-2-yl)-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[3-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(1-hydroxypropan-2-yl)-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)cc3)nn2C(C)CO)C1.CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)c(F)c3)nn2C(C)CO)C1.CCC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4cnn(C)c4)cc3F)nn2C2CCN(C(C)=O)CC2)C1.CCC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4cnn(C)c4)cc3F)nn2C2CCS(=O)(=O)CC2)C1.

What is the InChIKey of 1-[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[3-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(1-hydroxypropan-2-yl)-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is IZYKONHOAHOTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O2.C25H29F3N6O3S.C22H25F3N6O2.C21H25FN6O2/c1-4-25(39)36-10-7-24-21(15-36)27(33-37(24)18-5-8-35(9-6-18)16(2)38)32-23-12-20(26(29)30)19(11-22(23)28)17-13-31-34(3)14-17;1-3-23(35)33-7-4-22-19(14-33)25(31-34(22)16-5-8-38(36,37)9-6-16)30-21-11-18(24(27)28)17(10-20(21)26)15-12-29-32(2)13-15;1-13(12-32)31-19-8-9-30(14(2)33)11-18(19)21(28-31)26-16-6-4-15(5-7-16)17-10-29(3)27-20(17)22(23,24)25;1-13(12-29)28-20-6-7-27(14(2)30)11-18(20)21(25-28)24-16-4-5-17(19(22)8-16)15-9-23-26(3)10-15/h11-14,18,26H,4-10,15H2,1-3H3,(H,32,33);10-13,16,24H,3-9,14H2,1-2H3,(H,30,31);4-7,10,13,32H,8-9,11-12H2,1-3H3,(H,26,28);4-5,8-10,13,29H,6-7,11-12H2,1-3H3,(H,24,25).

What are the key properties of 1-[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[3-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(1-hydroxypropan-2-yl)-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[3-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(1-hydroxypropan-2-yl)-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 1969.15 g/mol, XLogP of 14.86, 22 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[3-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(1-hydroxypropan-2-yl)-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 158855133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158855133 — identifiers, structure, computed properties (public domain)

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