1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride

C81H83Cl2F9N18O11 — CID 157059892

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride
SMILESCC(=O)OCC(=O)N1CCN(c2ncc(-c3cc4c(cc3F)c(=O)n(C)n4Cc3ccccc3OC(F)F)cn2)C[C@H]1C.C[C@@H]1CN(c2ncc(-c3cc4c(cc3F)c(=O)n(C)n4Cc3ccccc3OC(F)F)cn2)CCN1.C[C@@H]1CN(c2ncc(-c3cc4c(cc3F)c(=O)n(C)n4Cc3ccccc3OC(F)F)cn2)CCN1C(=O)CO.Cl.Cl
InChIInChI=1S/C29H29F3N6O5.C27H27F3N6O4.C25H25F3N6O2.2ClH/c1-17-14-36(8-9-37(17)26(40)16-42-18(2)39)29-33-12-20(13-34-29)21-11-24-22(10-23(21)30)27(41)35(3)38(24)15-19-6-4-5-7-25(19)43-28(31)32;1-16-13-34(7-8-35(16)24(38)15-37)27-31-11-18(12-32-27)19-10-22-20(9-21(19)28)25(39)33(2)36(22)14-17-5-3-4-6-23(17)40-26(29)30;1-15-13-33(8-7-29-15)25-30-11-17(12-31-25)18-10-21-19(9-20(18)26)23(35)32(2)34(21)14-16-5-3-4-6-22(16)36-24(27)28;;/h4-7,10-13,17,28H,8-9,14-16H2,1-3H3;3-6,9-12,16,26,37H,7-8,13-15H2,1-2H3;3-6,9-12,15,24,29H,7-8,13-14H2,1-2H3;2*1H/t17-;16-;15-;;/m111../s1
InChIKeyXNLFNTNUGPVQDS-WOJXYNLCSA-N
MW1726.56 g/mol
LogP10.03
Rot. Bonds21

About 1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride

1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride (PubChem CID 157059892) has the molecular formula C81H83Cl2F9N18O11 and a molecular weight of 1726.56 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride
PubChem CID157059892
Molecular FormulaC81H83Cl2F9N18O11
Molecular Weight1726.56 g/mol
Exact Mass1724.57
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride
SMILESCC(=O)OCC(=O)N1CCN(c2ncc(-c3cc4c(cc3F)c(=O)n(C)n4Cc3ccccc3OC(F)F)cn2)C[C@H]1C.C[C@@H]1CN(c2ncc(-c3cc4c(cc3F)c(=O)n(C)n4Cc3ccccc3OC(F)F)cn2)CCN1.C[C@@H]1CN(c2ncc(-c3cc4c(cc3F)c(=O)n(C)n4Cc3ccccc3OC(F)F)cn2)CCN1C(=O)CO.Cl.Cl
InChIInChI=1S/C29H29F3N6O5.C27H27F3N6O4.C25H25F3N6O2.2ClH/c1-17-14-36(8-9-37(17)26(40)16-42-18(2)39)29-33-12-20(13-34-29)21-11-24-22(10-23(21)30)27(41)35(3)38(24)15-19-6-4-5-7-25(19)43-28(31)32;1-16-13-34(7-8-35(16)24(38)15-37)27-31-11-18(12-32-27)19-10-22-20(9-21(19)28)25(39)33(2)36(22)14-17-5-3-4-6-23(17)40-26(29)30;1-15-13-33(8-7-29-15)25-30-11-17(12-31-25)18-10-21-19(9-20(18)26)23(35)32(2)34(21)14-16-5-3-4-6-22(16)36-24(27)28;;/h4-7,10-13,17,28H,8-9,14-16H2,1-3H3;3-6,9-12,16,26,37H,7-8,13-15H2,1-2H3;3-6,9-12,15,24,29H,7-8,13-14H2,1-2H3;2*1H/t17-;16-;15-;;/m111../s1
InChIKeyXNLFNTNUGPVQDS-WOJXYNLCSA-N
XLogP10.03
TPSA294.72 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001726.56
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Analyze 1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride with MolForge

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Related Compounds

(1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
CID 122617074
(8aS)-7-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 122620259
7-[5-[1-[[2-(Difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 122620260
[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122620293
[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122620294
[2-[4-[5-[1-[[2-(Difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122620295
1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122620297
1-[[2-(Difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122620298
(8aR)-7-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 122620343
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(2S)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122620350
1-[[2-(Difluoromethoxy)phenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122620351
[3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride
CID 122620364

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride (CID 157059892) is 1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride is CC(=O)OCC(=O)N1CCN(c2ncc(-c3cc4c(cc3F)c(=O)n(C)n4Cc3ccccc3OC(F)F)cn2)C[C@H]1C.C[C@@H]1CN(c2ncc(-c3cc4c(cc3F)c(=O)n(C)n4Cc3ccccc3OC(F)F)cn2)CCN1.C[C@@H]1CN(c2ncc(-c3cc4c(cc3F)c(=O)n(C)n4Cc3ccccc3OC(F)F)cn2)CCN1C(=O)CO.Cl.Cl.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride?
The InChIKey is XNLFNTNUGPVQDS-WOJXYNLCSA-N. The full InChI is InChI=1S/C29H29F3N6O5.C27H27F3N6O4.C25H25F3N6O2.2ClH/c1-17-14-36(8-9-37(17)26(40)16-42-18(2)39)29-33-12-20(13-34-29)21-11-24-22(10-23(21)30)27(41)35(3)38(24)15-19-6-4-5-7-25(19)43-28(31)32;1-16-13-34(7-8-35(16)24(38)15-37)27-31-11-18(12-32-27)19-10-22-20(9-21(19)28)25(39)33(2)36(22)14-17-5-3-4-6-23(17)40-26(29)30;1-15-13-33(8-7-29-15)25-30-11-17(12-31-25)18-10-21-19(9-20(18)26)23(35)32(2)34(21)14-16-5-3-4-6-22(16)36-24(27)28;;/h4-7,10-13,17,28H,8-9,14-16H2,1-3H3;3-6,9-12,16,26,37H,7-8,13-15H2,1-2H3;3-6,9-12,15,24,29H,7-8,13-14H2,1-2H3;2*1H/t17-;16-;15-;;/m111../s1.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride?
1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride has a molecular weight of 1726.56 g/mol, XLogP of 10.03, 21 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride is sourced from PubChem (CID 157059892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).