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

C25H19F4N7O2S — CID 163211973

IUPAC3-[4-[5-fluoro-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4S(=O)(=O)c3ccc(C(F)(F)F)cc3)ncc2F)cn1
InChIInChI=1S/C25H19F4N7O2S/c26-21-14-31-24(34-23(21)17-13-32-35(15-17)10-1-9-30)33-19-4-7-22-16(12-19)8-11-36(22)39(37,38)20-5-2-18(3-6-20)25(27,28)29/h2-7,12-15H,1,8,10-11H2,(H,31,33,34)
InChIKeyYBMFRJZLSHFEAI-UHFFFAOYSA-N
MW557.53 g/mol
LogP4.91
Rot. Bonds7

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

3-[4-[5-fluoro-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 163211973) has the molecular formula C25H19F4N7O2S and a molecular weight of 557.53 g/mol. Its IUPAC name is 3-[4-[5-fluoro-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-fluoro-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID163211973
Molecular FormulaC25H19F4N7O2S
Molecular Weight557.53 g/mol
Exact Mass557.13
IUPAC Name3-[4-[5-fluoro-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4S(=O)(=O)c3ccc(C(F)(F)F)cc3)ncc2F)cn1
InChIInChI=1S/C25H19F4N7O2S/c26-21-14-31-24(34-23(21)17-13-32-35(15-17)10-1-9-30)33-19-4-7-22-16(12-19)8-11-36(22)39(37,38)20-5-2-18(3-6-20)25(27,28)29/h2-7,12-15H,1,8,10-11H2,(H,31,33,34)
InChIKeyYBMFRJZLSHFEAI-UHFFFAOYSA-N
XLogP4.91
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-fluoro-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-fluoro-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 163211973) is 3-[4-[5-fluoro-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-fluoro-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-fluoro-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4S(=O)(=O)c3ccc(C(F)(F)F)cc3)ncc2F)cn1.
What is the InChIKey of 3-[4-[5-fluoro-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is YBMFRJZLSHFEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O2S/c26-21-14-31-24(34-23(21)17-13-32-35(15-17)10-1-9-30)33-19-4-7-22-16(12-19)8-11-36(22)39(37,38)20-5-2-18(3-6-20)25(27,28)29/h2-7,12-15H,1,8,10-11H2,(H,31,33,34).
What are the key properties of 3-[4-[5-fluoro-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-[4-[5-fluoro-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 557.53 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-fluoro-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 163211973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).