1-[[5-[(1-acetylazetidin-3-yl)methyl]-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4S)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one;1-[[2-(difluoromethoxy)-5-prop-2-ynylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;5-fluoro-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylpyrazolo[3,4-b]pyridin-3-one

C107H109F9N20O13 — CID 157129859

About 1-[[5-[(1-acetylazetidin-3-yl)methyl]-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4S)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one;1-[[2-(difluoromethoxy)-5-prop-2-ynylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;5-fluoro-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylpyrazolo[3,4-b]pyridin-3-one

1-[[5-[(1-acetylazetidin-3-yl)methyl]-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4S)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one;1-[[2-(difluoromethoxy)-5-prop-2-ynylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;5-fluoro-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylpyrazolo[3,4-b]pyridin-3-one (PubChem CID 157129859) has the molecular formula C107H109F9N20O13 and a molecular weight of 2054.16 g/mol. Its IUPAC name is 1-[[5-[(1-acetylazetidin-3-yl)methyl]-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4S)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one;1-[[2-(difluoromethoxy)-5-prop-2-ynylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;5-fluoro-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylpyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

• Compound Name: 1-[[5-[(1-acetylazetidin-3-yl)methyl]-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4S)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one;1-[[2-(difluoromethoxy)-5-prop-2-ynylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;5-fluoro-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylpyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 157129859
• Molecular Formula: C107H109F9N20O13
• Molecular Weight: 2054.16 g/mol
• Exact Mass: 2052.83
• IUPAC Name: 1-[[5-[(1-acetylazetidin-3-yl)methyl]-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4S)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one;1-[[2-(difluoromethoxy)-5-prop-2-ynylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;5-fluoro-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylpyrazolo[3,4-b]pyridin-3-one
• SMILES: C#CCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(C(C)(C)O)nc4)ccc3c(=O)n2C)c1.CC(=O)N1CC(Cc2ccc(OC(F)F)c(Cn3c4cc(-c5cnc(C(C)(C)O)nc5)c(F)cc4c(=O)n3C)c2)C1.CCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N[C@H]5CCN(C)C(=O)C5)nc4)ccc3c(=O)n2C)c1.Cc1ccc(OC(C)F)c(Cn2c3nc(-c4cnc(C(C)(C)O)nc4)c(F)cc3c(=O)n2C)c1
• InChI: InChI=1S/C29H30F3N5O4.C28H30F2N6O3.C26H24F2N4O3.C24H25F2N5O3/c1-16(38)36-13-18(14-36)7-17-5-6-25(41-28(31)32)19(8-17)15-37-24-10-21(23(30)9-22(24)26(39)35(37)4)20-11-33-27(34-12-20)29(2,3)40;1-4-17-5-8-24(39-27(29)30)19(11-17)16-36-23-12-18(6-7-22(23)26(38)35(36)3)20-14-31-28(32-15-20)33-21-9-10-34(2)25(37)13-21;1-5-6-16-7-10-22(35-25(27)28)18(11-16)15-32-21-12-17(8-9-20(21)23(33)31(32)4)19-13-29-24(30-14-19)26(2,3)34;1-13-6-7-19(34-14(2)25)15(8-13)12-31-21-17(22(32)30(31)5)9-18(26)20(29-21)16-10-27-23(28-11-16)24(3,4)33/h5-6,8-12,18,28,40H,7,13-15H2,1-4H3;5-8,11-12,14-15,21,27H,4,9-10,13,16H2,1-3H3,(H,31,32,33);1,7-14,25,34H,6,15H2,2-4H3;6-11,14,33H,12H2,1-5H3/t;21-;;/m.0../s1
• InChIKey: AIXZYRMKOVSINO-OVPRYIGDSA-N
• XLogP: 15.34
• TPSA: 373.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 29
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2054.16
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(1-acetylazetidin-3-yl)methyl]-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4S)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one;1-[[2-(difluoromethoxy)-5-prop-2-ynylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;5-fluoro-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylpyrazolo[3,4-b]pyridin-3-one?

The IUPAC name of 1-[[5-[(1-acetylazetidin-3-yl)methyl]-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4S)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one;1-[[2-(difluoromethoxy)-5-prop-2-ynylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;5-fluoro-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylpyrazolo[3,4-b]pyridin-3-one (CID 157129859) is 1-[[5-[(1-acetylazetidin-3-yl)methyl]-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4S)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one;1-[[2-(difluoromethoxy)-5-prop-2-ynylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;5-fluoro-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylpyrazolo[3,4-b]pyridin-3-one.

What is the SMILES notation for 1-[[5-[(1-acetylazetidin-3-yl)methyl]-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4S)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one;1-[[2-(difluoromethoxy)-5-prop-2-ynylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;5-fluoro-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylpyrazolo[3,4-b]pyridin-3-one?

The canonical SMILES for 1-[[5-[(1-acetylazetidin-3-yl)methyl]-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4S)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one;1-[[2-(difluoromethoxy)-5-prop-2-ynylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;5-fluoro-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylpyrazolo[3,4-b]pyridin-3-one is C#CCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(C(C)(C)O)nc4)ccc3c(=O)n2C)c1.CC(=O)N1CC(Cc2ccc(OC(F)F)c(Cn3c4cc(-c5cnc(C(C)(C)O)nc5)c(F)cc4c(=O)n3C)c2)C1.CCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N[C@H]5CCN(C)C(=O)C5)nc4)ccc3c(=O)n2C)c1.Cc1ccc(OC(C)F)c(Cn2c3nc(-c4cnc(C(C)(C)O)nc4)c(F)cc3c(=O)n2C)c1.

What is the InChIKey of 1-[[5-[(1-acetylazetidin-3-yl)methyl]-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4S)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one;1-[[2-(difluoromethoxy)-5-prop-2-ynylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;5-fluoro-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylpyrazolo[3,4-b]pyridin-3-one?

The InChIKey is AIXZYRMKOVSINO-OVPRYIGDSA-N. The full InChI is InChI=1S/C29H30F3N5O4.C28H30F2N6O3.C26H24F2N4O3.C24H25F2N5O3/c1-16(38)36-13-18(14-36)7-17-5-6-25(41-28(31)32)19(8-17)15-37-24-10-21(23(30)9-22(24)26(39)35(37)4)20-11-33-27(34-12-20)29(2,3)40;1-4-17-5-8-24(39-27(29)30)19(11-17)16-36-23-12-18(6-7-22(23)26(38)35(36)3)20-14-31-28(32-15-20)33-21-9-10-34(2)25(37)13-21;1-5-6-16-7-10-22(35-25(27)28)18(11-16)15-32-21-12-17(8-9-20(21)23(33)31(32)4)19-13-29-24(30-14-19)26(2,3)34;1-13-6-7-19(34-14(2)25)15(8-13)12-31-21-17(22(32)30(31)5)9-18(26)20(29-21)16-10-27-23(28-11-16)24(3,4)33/h5-6,8-12,18,28,40H,7,13-15H2,1-4H3;5-8,11-12,14-15,21,27H,4,9-10,13,16H2,1-3H3,(H,31,32,33);1,7-14,25,34H,6,15H2,2-4H3;6-11,14,33H,12H2,1-5H3/t;21-;;/m.0../s1.

What are the key properties of 1-[[5-[(1-acetylazetidin-3-yl)methyl]-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4S)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one;1-[[2-(difluoromethoxy)-5-prop-2-ynylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;5-fluoro-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylpyrazolo[3,4-b]pyridin-3-one?

1-[[5-[(1-acetylazetidin-3-yl)methyl]-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4S)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one;1-[[2-(difluoromethoxy)-5-prop-2-ynylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;5-fluoro-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylpyrazolo[3,4-b]pyridin-3-one has a molecular weight of 2054.16 g/mol, XLogP of 15.34, 29 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[(1-acetylazetidin-3-yl)methyl]-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4S)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one;1-[[2-(difluoromethoxy)-5-prop-2-ynylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;5-fluoro-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylpyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 157129859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).