3-[4-[5-fluoro-2-[[1-(trifluoromethylsulfonyl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C19H13F4N7O2S — CID 155817516

IUPAC3-[4-[5-fluoro-2-[[1-(trifluoromethylsulfonyl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-c2nc(Nc3ccc4c(ccn4S(=O)(=O)C(F)(F)F)c3)ncc2F)cn1
InChIInChI=1S/C19H13F4N7O2S/c20-15-10-25-18(28-17(15)13-9-26-29(11-13)6-1-5-24)27-14-2-3-16-12(8-14)4-7-30(16)33(31,32)19(21,22)23/h2-4,7-11H,1,6H2,(H,25,27,28)
InChIKeyCGDRNYQWTORWBT-UHFFFAOYSA-N
MW479.42 g/mol
LogP3.79
Rot. Bonds6

About 3-[4-[5-fluoro-2-[[1-(trifluoromethylsulfonyl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-[4-[5-fluoro-2-[[1-(trifluoromethylsulfonyl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 155817516) has the molecular formula C19H13F4N7O2S and a molecular weight of 479.42 g/mol. Its IUPAC name is 3-[4-[5-fluoro-2-[[1-(trifluoromethylsulfonyl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[5-fluoro-2-[[1-(trifluoromethylsulfonyl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID155817516
Molecular FormulaC19H13F4N7O2S
Molecular Weight479.42 g/mol
Exact Mass479.08
IUPAC Name3-[4-[5-fluoro-2-[[1-(trifluoromethylsulfonyl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-c2nc(Nc3ccc4c(ccn4S(=O)(=O)C(F)(F)F)c3)ncc2F)cn1
InChIInChI=1S/C19H13F4N7O2S/c20-15-10-25-18(28-17(15)13-9-26-29(11-13)6-1-5-24)27-14-2-3-16-12(8-14)4-7-30(16)33(31,32)19(21,22)23/h2-4,7-11H,1,6H2,(H,25,27,28)
InChIKeyCGDRNYQWTORWBT-UHFFFAOYSA-N
XLogP3.79
TPSA118.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-fluoro-2-[[1-(trifluoromethylsulfonyl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[5-fluoro-2-[[1-(trifluoromethylsulfonyl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 155817516) is 3-[4-[5-fluoro-2-[[1-(trifluoromethylsulfonyl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[5-fluoro-2-[[1-(trifluoromethylsulfonyl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[5-fluoro-2-[[1-(trifluoromethylsulfonyl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is N#CCCn1cc(-c2nc(Nc3ccc4c(ccn4S(=O)(=O)C(F)(F)F)c3)ncc2F)cn1.
What is the InChIKey of 3-[4-[5-fluoro-2-[[1-(trifluoromethylsulfonyl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is CGDRNYQWTORWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N7O2S/c20-15-10-25-18(28-17(15)13-9-26-29(11-13)6-1-5-24)27-14-2-3-16-12(8-14)4-7-30(16)33(31,32)19(21,22)23/h2-4,7-11H,1,6H2,(H,25,27,28).
What are the key properties of 3-[4-[5-fluoro-2-[[1-(trifluoromethylsulfonyl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-[4-[5-fluoro-2-[[1-(trifluoromethylsulfonyl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 479.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-fluoro-2-[[1-(trifluoromethylsulfonyl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 155817516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).