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

C28H31FN6O4 — CID 159432696

IUPAC1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CCN(C(=O)CO)C[C@H]4C)nc3)ccc2c(=O)n1C
InChIInChI=1S/C28H31FN6O4/c1-18-15-33(26(37)17-36)10-11-34(18)28-30-13-22(14-31-28)20-8-9-23-24(12-20)35(32(3)27(23)38)16-21-6-4-5-7-25(21)39-19(2)29/h4-9,12-14,18-19,36H,10-11,15-17H2,1-3H3/t18-,19?/m1/s1
InChIKeyNAVVSTOYPUROFS-MRTLOADZSA-N
MW534.59 g/mol
LogP2.57
Rot. Bonds7

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

1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 159432696) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
PubChem CID159432696
Molecular FormulaC28H31FN6O4
Molecular Weight534.59 g/mol
Exact Mass534.24
IUPAC Name1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CCN(C(=O)CO)C[C@H]4C)nc3)ccc2c(=O)n1C
InChIInChI=1S/C28H31FN6O4/c1-18-15-33(26(37)17-36)10-11-34(18)28-30-13-22(14-31-28)20-8-9-23-24(12-20)35(32(3)27(23)38)16-21-6-4-5-7-25(21)39-19(2)29/h4-9,12-14,18-19,36H,10-11,15-17H2,1-3H3/t18-,19?/m1/s1
InChIKeyNAVVSTOYPUROFS-MRTLOADZSA-N
XLogP2.57
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(2R)-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

Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122621565
2-[4-(difluoromethoxy)-3-[[6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile
CID 122620693
1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 158453808
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122620386
1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one
CID 160704472
6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one
CID 157086495
7-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 122620469
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one
CID 122629452
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one
CID 134382298
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one
CID 145171636
[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122620922
1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one
CID 160704471

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The IUPAC name of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (CID 159432696) is 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.
What is the SMILES notation for 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is CC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CCN(C(=O)CO)C[C@H]4C)nc3)ccc2c(=O)n1C.
What is the InChIKey of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The InChIKey is NAVVSTOYPUROFS-MRTLOADZSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-18-15-33(26(37)17-36)10-11-34(18)28-30-13-22(14-31-28)20-8-9-23-24(12-20)35(32(3)27(23)38)16-21-6-4-5-7-25(21)39-19(2)29/h4-9,12-14,18-19,36H,10-11,15-17H2,1-3H3/t18-,19?/m1/s1.
What are the key properties of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 534.59 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 159432696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).