6-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(hydroxymethyl)-1-methyl-2,3-dihydroindene-4-carbonitrile

C23H18ClF3N4O2 — CID 159347247

IUPAC6-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(hydroxymethyl)-1-methyl-2,3-dihydroindene-4-carbonitrile
SMILESCC1(CO)CCc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4OC(F)(F)F)n3)cc21
InChIInChI=1S/C23H18ClF3N4O2/c1-22(12-32)6-4-16-14(11-28)8-13(9-17(16)22)18-5-7-29-21(30-18)31-19-10-15(24)2-3-20(19)33-23(25,26)27/h2-3,5,7-10,32H,4,6,12H2,1H3,(H,29,30,31)
InChIKeyLGWOBDBUJNIIQP-UHFFFAOYSA-N
MW474.87 g/mol
LogP5.51
Rot. Bonds5

About 6-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(hydroxymethyl)-1-methyl-2,3-dihydroindene-4-carbonitrile

6-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(hydroxymethyl)-1-methyl-2,3-dihydroindene-4-carbonitrile (PubChem CID 159347247) has the molecular formula C23H18ClF3N4O2 and a molecular weight of 474.87 g/mol. Its IUPAC name is 6-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(hydroxymethyl)-1-methyl-2,3-dihydroindene-4-carbonitrile.

Molecular Properties

Compound Name6-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(hydroxymethyl)-1-methyl-2,3-dihydroindene-4-carbonitrile
PubChem CID159347247
Molecular FormulaC23H18ClF3N4O2
Molecular Weight474.87 g/mol
Exact Mass474.11
IUPAC Name6-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(hydroxymethyl)-1-methyl-2,3-dihydroindene-4-carbonitrile
SMILESCC1(CO)CCc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4OC(F)(F)F)n3)cc21
InChIInChI=1S/C23H18ClF3N4O2/c1-22(12-32)6-4-16-14(11-28)8-13(9-17(16)22)18-5-7-29-21(30-18)31-19-10-15(24)2-3-20(19)33-23(25,26)27/h2-3,5,7-10,32H,4,6,12H2,1H3,(H,29,30,31)
InChIKeyLGWOBDBUJNIIQP-UHFFFAOYSA-N
XLogP5.51
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.87
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(hydroxymethyl)-1-methyl-2,3-dihydroindene-4-carbonitrile?
The IUPAC name of 6-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(hydroxymethyl)-1-methyl-2,3-dihydroindene-4-carbonitrile (CID 159347247) is 6-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(hydroxymethyl)-1-methyl-2,3-dihydroindene-4-carbonitrile.
What is the SMILES notation for 6-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(hydroxymethyl)-1-methyl-2,3-dihydroindene-4-carbonitrile?
The canonical SMILES for 6-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(hydroxymethyl)-1-methyl-2,3-dihydroindene-4-carbonitrile is CC1(CO)CCc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4OC(F)(F)F)n3)cc21.
What is the InChIKey of 6-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(hydroxymethyl)-1-methyl-2,3-dihydroindene-4-carbonitrile?
The InChIKey is LGWOBDBUJNIIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O2/c1-22(12-32)6-4-16-14(11-28)8-13(9-17(16)22)18-5-7-29-21(30-18)31-19-10-15(24)2-3-20(19)33-23(25,26)27/h2-3,5,7-10,32H,4,6,12H2,1H3,(H,29,30,31).
What are the key properties of 6-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(hydroxymethyl)-1-methyl-2,3-dihydroindene-4-carbonitrile?
6-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(hydroxymethyl)-1-methyl-2,3-dihydroindene-4-carbonitrile has a molecular weight of 474.87 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(hydroxymethyl)-1-methyl-2,3-dihydroindene-4-carbonitrile is sourced from PubChem (CID 159347247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).