1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one

C26H26FN5O5 — CID 158453808

IUPAC1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCC(F)Oc1ccccc1Cn1c2cc(-c3cnc(C4(O)CN(C(=O)CO)C4)nc3)ccc2c(=O)n1C
InChIInChI=1S/C26H26FN5O5/c1-16(27)37-22-6-4-3-5-18(22)12-32-21-9-17(7-8-20(21)24(35)30(32)2)19-10-28-25(29-11-19)26(36)14-31(15-26)23(34)13-33/h3-11,16,33,36H,12-15H2,1-2H3
InChIKeyKAAPBNWNMHITHX-UHFFFAOYSA-N
MW507.52 g/mol
LogP1.56
Rot. Bonds7

About 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one

1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 158453808) has the molecular formula C26H26FN5O5 and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one
PubChem CID158453808
Molecular FormulaC26H26FN5O5
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Name1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCC(F)Oc1ccccc1Cn1c2cc(-c3cnc(C4(O)CN(C(=O)CO)C4)nc3)ccc2c(=O)n1C
InChIInChI=1S/C26H26FN5O5/c1-16(27)37-22-6-4-3-5-18(22)12-32-21-9-17(7-8-20(21)24(35)30(32)2)19-10-28-25(29-11-19)26(36)14-31(15-26)23(34)13-33/h3-11,16,33,36H,12-15H2,1-2H3
InChIKeyKAAPBNWNMHITHX-UHFFFAOYSA-N
XLogP1.56
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The IUPAC name of 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) is 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one.
What is the SMILES notation for 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one is CC(F)Oc1ccccc1Cn1c2cc(-c3cnc(C4(O)CN(C(=O)CO)C4)nc3)ccc2c(=O)n1C.
What is the InChIKey of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The InChIKey is KAAPBNWNMHITHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5/c1-16(27)37-22-6-4-3-5-18(22)12-32-21-9-17(7-8-20(21)24(35)30(32)2)19-10-28-25(29-11-19)26(36)14-31(15-26)23(34)13-33/h3-11,16,33,36H,12-15H2,1-2H3.
What are the key properties of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 507.52 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 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-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 158453808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).