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

C22H17ClF3N5O — CID 130271011

IUPAC5-[2-[5-chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4C(F)(F)F)n3)cc21
InChIInChI=1S/C22H17ClF3N5O/c1-21(11-32)10-29-19-13(9-27)6-12(7-16(19)21)17-4-5-28-20(30-17)31-18-8-14(23)2-3-15(18)22(24,25)26/h2-8,29,32H,10-11H2,1H3,(H,28,30,31)
InChIKeyQRAWVOLCDZAERH-UHFFFAOYSA-N
MW459.86 g/mol
LogP5.11
Rot. Bonds4

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

5-[2-[5-chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130271011) has the molecular formula C22H17ClF3N5O and a molecular weight of 459.86 g/mol. Its IUPAC name is 5-[2-[5-chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[5-chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130271011
Molecular FormulaC22H17ClF3N5O
Molecular Weight459.86 g/mol
Exact Mass459.11
IUPAC Name5-[2-[5-chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4C(F)(F)F)n3)cc21
InChIInChI=1S/C22H17ClF3N5O/c1-21(11-32)10-29-19-13(9-27)6-12(7-16(19)21)17-4-5-28-20(30-17)31-18-8-14(23)2-3-15(18)22(24,25)26/h2-8,29,32H,10-11H2,1H3,(H,28,30,31)
InChIKeyQRAWVOLCDZAERH-UHFFFAOYSA-N
XLogP5.11
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.86
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-[5-chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130271011) is 5-[2-[5-chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-[5-chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-[5-chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4C(F)(F)F)n3)cc21.
What is the InChIKey of 5-[2-[5-chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is QRAWVOLCDZAERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O/c1-21(11-32)10-29-19-13(9-27)6-12(7-16(19)21)17-4-5-28-20(30-17)31-18-8-14(23)2-3-15(18)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-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
5-[2-[5-chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 459.86 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130271011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).