5-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C22H17ClF3N5O2 — CID 130270859

IUPAC5-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4OC(F)(F)F)n3)cc21
InChIInChI=1S/C22H17ClF3N5O2/c1-21(11-32)10-29-19-13(9-27)6-12(7-15(19)21)16-4-5-28-20(30-16)31-17-8-14(23)2-3-18(17)33-22(24,25)26/h2-8,29,32H,10-11H2,1H3,(H,28,30,31)
InChIKeyLFMWHOVGOJIUBH-UHFFFAOYSA-N
MW475.86 g/mol
LogP4.99
Rot. Bonds5

About 5-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130270859) has the molecular formula C22H17ClF3N5O2 and a molecular weight of 475.86 g/mol. Its IUPAC name is 5-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130270859
Molecular FormulaC22H17ClF3N5O2
Molecular Weight475.86 g/mol
Exact Mass475.10
IUPAC Name5-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4OC(F)(F)F)n3)cc21
InChIInChI=1S/C22H17ClF3N5O2/c1-21(11-32)10-29-19-13(9-27)6-12(7-15(19)21)16-4-5-28-20(30-16)31-17-8-14(23)2-3-18(17)33-22(24,25)26/h2-8,29,32H,10-11H2,1H3,(H,28,30,31)
InChIKeyLFMWHOVGOJIUBH-UHFFFAOYSA-N
XLogP4.99
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.86
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130270859) is 5-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4OC(F)(F)F)n3)cc21.
What is the InChIKey of 5-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is LFMWHOVGOJIUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O2/c1-21(11-32)10-29-19-13(9-27)6-12(7-15(19)21)16-4-5-28-20(30-16)31-17-8-14(23)2-3-18(17)33-22(24,25)26/h2-8,29,32H,10-11H2,1H3,(H,28,30,31).
What are the key properties of 5-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
5-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 475.86 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-chloro-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130270859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).