1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one

C27H26F4N6O4 — CID 122620298

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCC1CN(c2ncc(-c3c(F)cc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3F)cn2)CCN1C(=O)CO
InChIInChI=1S/C27H26F4N6O4/c1-15-12-35(7-8-36(15)21(39)14-38)27-32-10-17(11-33-27)22-19(28)9-18-24(23(22)29)37(34(2)25(18)40)13-16-5-3-4-6-20(16)41-26(30)31/h3-6,9-11,15,26,38H,7-8,12-14H2,1-2H3
InChIKeyIWTQPTLVPAUOAK-UHFFFAOYSA-N
MW574.54 g/mol
LogP2.75
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one

1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 122620298) has the molecular formula C27H26F4N6O4 and a molecular weight of 574.54 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
PubChem CID122620298
Molecular FormulaC27H26F4N6O4
Molecular Weight574.54 g/mol
Exact Mass574.20
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCC1CN(c2ncc(-c3c(F)cc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3F)cn2)CCN1C(=O)CO
InChIInChI=1S/C27H26F4N6O4/c1-15-12-35(7-8-36(15)21(39)14-38)27-32-10-17(11-33-27)22-19(28)9-18-24(23(22)29)37(34(2)25(18)40)13-16-5-3-4-6-20(16)41-26(30)31/h3-6,9-11,15,26,38H,7-8,12-14H2,1-2H3
InChIKeyIWTQPTLVPAUOAK-UHFFFAOYSA-N
XLogP2.75
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The IUPAC name of 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) is 1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-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)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is CC1CN(c2ncc(-c3c(F)cc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3F)cn2)CCN1C(=O)CO.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The InChIKey is IWTQPTLVPAUOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O4/c1-15-12-35(7-8-36(15)21(39)14-38)27-32-10-17(11-33-27)22-19(28)9-18-24(23(22)29)37(34(2)25(18)40)13-16-5-3-4-6-20(16)41-26(30)31/h3-6,9-11,15,26,38H,7-8,12-14H2,1-2H3.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 574.54 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 122620298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).