4-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine

C19H13F3N4O2S — CID 118737094

IUPAC4-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3ccccc23)n1
InChIInChI=1S/C19H13F3N4O2S/c20-19(21,22)12-4-3-5-13(10-12)29(27,28)26-11-15(14-6-1-2-7-17(14)26)16-8-9-24-18(23)25-16/h1-11H,(H2,23,24,25)
InChIKeyREBXRVRCHYQFTP-UHFFFAOYSA-N
MW418.40 g/mol
LogP3.94
Rot. Bonds3

About 4-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine

4-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine (PubChem CID 118737094) has the molecular formula C19H13F3N4O2S and a molecular weight of 418.40 g/mol. Its IUPAC name is 4-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
PubChem CID118737094
Molecular FormulaC19H13F3N4O2S
Molecular Weight418.40 g/mol
Exact Mass418.07
IUPAC Name4-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3ccccc23)n1
InChIInChI=1S/C19H13F3N4O2S/c20-19(21,22)12-4-3-5-13(10-12)29(27,28)26-11-15(14-6-1-2-7-17(14)26)16-8-9-24-18(23)25-16/h1-11H,(H2,23,24,25)
InChIKeyREBXRVRCHYQFTP-UHFFFAOYSA-N
XLogP3.94
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine (CID 118737094) is 4-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine is Nc1nccc(-c2cn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3ccccc23)n1.
What is the InChIKey of 4-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine?
The InChIKey is REBXRVRCHYQFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2S/c20-19(21,22)12-4-3-5-13(10-12)29(27,28)26-11-15(14-6-1-2-7-17(14)26)16-8-9-24-18(23)25-16/h1-11H,(H2,23,24,25).
What are the key properties of 4-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine?
4-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine has a molecular weight of 418.40 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118737094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).