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

C27H28F2N6O4 — CID 122620351

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCC1CN(C(=O)CO)CCN1c1ncc(-c2ccc3c(=O)n(C)n(Cc4ccccc4OC(F)F)c3c2)cn1
InChIInChI=1S/C27H28F2N6O4/c1-17-14-33(24(37)16-36)9-10-34(17)27-30-12-20(13-31-27)18-7-8-21-22(11-18)35(32(2)25(21)38)15-19-5-3-4-6-23(19)39-26(28)29/h3-8,11-13,17,26,36H,9-10,14-16H2,1-2H3
InChIKeyVRJLVBGEOARFCC-UHFFFAOYSA-N
MW538.56 g/mol
LogP2.48
Rot. Bonds7

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

1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 122620351) has the molecular formula C27H28F2N6O4 and a molecular weight of 538.56 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
PubChem CID122620351
Molecular FormulaC27H28F2N6O4
Molecular Weight538.56 g/mol
Exact Mass538.21
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCC1CN(C(=O)CO)CCN1c1ncc(-c2ccc3c(=O)n(C)n(Cc4ccccc4OC(F)F)c3c2)cn1
InChIInChI=1S/C27H28F2N6O4/c1-17-14-33(24(37)16-36)9-10-34(17)27-30-12-20(13-31-27)18-7-8-21-22(11-18)35(32(2)25(21)38)15-19-5-3-4-6-23(19)39-26(28)29/h3-8,11-13,17,26,36H,9-10,14-16H2,1-2H3
InChIKeyVRJLVBGEOARFCC-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (CID 122620351) is 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is CC1CN(C(=O)CO)CCN1c1ncc(-c2ccc3c(=O)n(C)n(Cc4ccccc4OC(F)F)c3c2)cn1.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The InChIKey is VRJLVBGEOARFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O4/c1-17-14-33(24(37)16-36)9-10-34(17)27-30-12-20(13-31-27)18-7-8-21-22(11-18)35(32(2)25(21)38)15-19-5-3-4-6-23(19)39-26(28)29/h3-8,11-13,17,26,36H,9-10,14-16H2,1-2H3.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 538.56 g/mol, XLogP of 2.48, 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]-6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 122620351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).