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

C27H28F2N6O4 — CID 122620717

IUPAC1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN(C(=O)CO)CC5)nc4)ccc3c(=O)n2C)c1
InChIInChI=1S/C27H28F2N6O4/c1-17-3-6-23(39-26(28)29)19(11-17)15-35-22-12-18(4-5-21(22)25(38)32(35)2)20-13-30-27(31-14-20)34-9-7-33(8-10-34)24(37)16-36/h3-6,11-14,26,36H,7-10,15-16H2,1-2H3
InChIKeyCZTOJQVHSXFJFC-UHFFFAOYSA-N
MW538.56 g/mol
LogP2.40
Rot. Bonds7

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

1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 122620717) has the molecular formula C27H28F2N6O4 and a molecular weight of 538.56 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
PubChem CID122620717
Molecular FormulaC27H28F2N6O4
Molecular Weight538.56 g/mol
Exact Mass538.21
IUPAC Name1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN(C(=O)CO)CC5)nc4)ccc3c(=O)n2C)c1
InChIInChI=1S/C27H28F2N6O4/c1-17-3-6-23(39-26(28)29)19(11-17)15-35-22-12-18(4-5-21(22)25(38)32(35)2)20-13-30-27(31-14-20)34-9-7-33(8-10-34)24(37)16-36/h3-6,11-14,26,36H,7-10,15-16H2,1-2H3
InChIKeyCZTOJQVHSXFJFC-UHFFFAOYSA-N
XLogP2.40
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 52.40
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)piperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (CID 122620717) is 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)piperazin-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)piperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is Cc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN(C(=O)CO)CC5)nc4)ccc3c(=O)n2C)c1.
What is the InChIKey of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The InChIKey is CZTOJQVHSXFJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O4/c1-17-3-6-23(39-26(28)29)19(11-17)15-35-22-12-18(4-5-21(22)25(38)32(35)2)20-13-30-27(31-14-20)34-9-7-33(8-10-34)24(37)16-36/h3-6,11-14,26,36H,7-10,15-16H2,1-2H3.
What are the key properties of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 538.56 g/mol, XLogP of 2.40, 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)piperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 122620717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).