1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-(trideuteriomethyl)indazol-3-one

C28H30F2N6O4 — CID 122620708

IUPAC1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-(trideuteriomethyl)indazol-3-one
SMILES[2H]C([2H])([2H])n1c(=O)c2ccc(-c3cnc(N4CCN(C(=O)CO)[C@H](C)C4)nc3)cc2n1Cc1cc(C)ccc1OC(F)F
InChIInChI=1S/C28H30F2N6O4/c1-17-4-7-24(40-27(29)30)20(10-17)15-36-23-11-19(5-6-22(23)26(39)33(36)3)21-12-31-28(32-13-21)34-8-9-35(18(2)14-34)25(38)16-37/h4-7,10-13,18,27,37H,8-9,14-16H2,1-3H3/t18-/m1/s1/i3D3
InChIKeyCRGBWDYHCLLMHE-JXVMOJKPSA-N
MW555.60 g/mol
LogP2.78
Rot. Bonds8

About 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-(trideuteriomethyl)indazol-3-one

1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-(trideuteriomethyl)indazol-3-one (PubChem CID 122620708) has the molecular formula C28H30F2N6O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-(trideuteriomethyl)indazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-(trideuteriomethyl)indazol-3-one
PubChem CID122620708
Molecular FormulaC28H30F2N6O4
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Name1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-(trideuteriomethyl)indazol-3-one
SMILES[2H]C([2H])([2H])n1c(=O)c2ccc(-c3cnc(N4CCN(C(=O)CO)[C@H](C)C4)nc3)cc2n1Cc1cc(C)ccc1OC(F)F
InChIInChI=1S/C28H30F2N6O4/c1-17-4-7-24(40-27(29)30)20(10-17)15-36-23-11-19(5-6-22(23)26(39)33(36)3)21-12-31-28(32-13-21)34-8-9-35(18(2)14-34)25(38)16-37/h4-7,10-13,18,27,37H,8-9,14-16H2,1-3H3/t18-/m1/s1/i3D3
InChIKeyCRGBWDYHCLLMHE-JXVMOJKPSA-N
XLogP2.78
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-(trideuteriomethyl)indazol-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-(trideuteriomethyl)indazol-3-one (CID 122620708) is 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-(trideuteriomethyl)indazol-3-one.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-(trideuteriomethyl)indazol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-(trideuteriomethyl)indazol-3-one is [2H]C([2H])([2H])n1c(=O)c2ccc(-c3cnc(N4CCN(C(=O)CO)[C@H](C)C4)nc3)cc2n1Cc1cc(C)ccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-(trideuteriomethyl)indazol-3-one?
The InChIKey is CRGBWDYHCLLMHE-JXVMOJKPSA-N. The full InChI is InChI=1S/C28H30F2N6O4/c1-17-4-7-24(40-27(29)30)20(10-17)15-36-23-11-19(5-6-22(23)26(39)33(36)3)21-12-31-28(32-13-21)34-8-9-35(18(2)14-34)25(38)16-37/h4-7,10-13,18,27,37H,8-9,14-16H2,1-3H3/t18-/m1/s1/i3D3.
What are the key properties of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-(trideuteriomethyl)indazol-3-one?
1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-(trideuteriomethyl)indazol-3-one has a molecular weight of 555.60 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-(trideuteriomethyl)indazol-3-one is sourced from PubChem (CID 122620708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).