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

C28H30F2N6O4 — CID 122620267

IUPAC1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN(C(=O)CO)C(C)C5)nc4)ccc3c(=O)n2C)c1
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
InChIKeyCRGBWDYHCLLMHE-UHFFFAOYSA-N
MW552.58 g/mol
LogP2.78
Rot. Bonds7

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

1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 122620267) has the molecular formula C28H30F2N6O4 and a molecular weight of 552.58 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
PubChem CID122620267
Molecular FormulaC28H30F2N6O4
Molecular Weight552.58 g/mol
Exact Mass552.23
IUPAC Name1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN(C(=O)CO)C(C)C5)nc4)ccc3c(=O)n2C)c1
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
InChIKeyCRGBWDYHCLLMHE-UHFFFAOYSA-N
XLogP2.78
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
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-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (CID 122620267) is 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is Cc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN(C(=O)CO)C(C)C5)nc4)ccc3c(=O)n2C)c1.
What is the InChIKey of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The InChIKey is CRGBWDYHCLLMHE-UHFFFAOYSA-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.
What are the key properties of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 552.58 g/mol, XLogP of 2.78, 7 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-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 122620267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).