3-[4-[5-methyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C26H22F3N7O2S — CID 164626278

IUPAC3-[4-[5-methyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(CCC#N)c1
InChIInChI=1S/C26H22F3N7O2S/c1-17-14-31-25(34-24(17)19-15-32-35(16-19)11-2-10-30)33-21-5-8-23-18(13-21)9-12-36(23)39(37,38)22-6-3-20(4-7-22)26(27,28)29/h3-8,13-16H,2,9,11-12H2,1H3,(H,31,33,34)
InChIKeyBNXOIVMMIFOVPX-UHFFFAOYSA-N
MW553.57 g/mol
LogP5.08
Rot. Bonds7

About 3-[4-[5-methyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-[4-[5-methyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 164626278) has the molecular formula C26H22F3N7O2S and a molecular weight of 553.57 g/mol. Its IUPAC name is 3-[4-[5-methyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[5-methyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID164626278
Molecular FormulaC26H22F3N7O2S
Molecular Weight553.57 g/mol
Exact Mass553.15
IUPAC Name3-[4-[5-methyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(CCC#N)c1
InChIInChI=1S/C26H22F3N7O2S/c1-17-14-31-25(34-24(17)19-15-32-35(16-19)11-2-10-30)33-21-5-8-23-18(13-21)9-12-36(23)39(37,38)22-6-3-20(4-7-22)26(27,28)29/h3-8,13-16H,2,9,11-12H2,1H3,(H,31,33,34)
InChIKeyBNXOIVMMIFOVPX-UHFFFAOYSA-N
XLogP5.08
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-methyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[5-methyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 164626278) is 3-[4-[5-methyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[5-methyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[5-methyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(CCC#N)c1.
What is the InChIKey of 3-[4-[5-methyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is BNXOIVMMIFOVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O2S/c1-17-14-31-25(34-24(17)19-15-32-35(16-19)11-2-10-30)33-21-5-8-23-18(13-21)9-12-36(23)39(37,38)22-6-3-20(4-7-22)26(27,28)29/h3-8,13-16H,2,9,11-12H2,1H3,(H,31,33,34).
What are the key properties of 3-[4-[5-methyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-[4-[5-methyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 553.57 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-methyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 164626278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).