4-[5-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine

C19H12BrF3N4O2S — CID 118737095

IUPAC4-[5-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3ccc(Br)cc23)n1
InChIInChI=1S/C19H12BrF3N4O2S/c20-12-4-5-17-14(9-12)15(16-6-7-25-18(24)26-16)10-27(17)30(28,29)13-3-1-2-11(8-13)19(21,22)23/h1-10H,(H2,24,25,26)
InChIKeyVLGLHGTVWYPQAA-UHFFFAOYSA-N
MW497.30 g/mol
LogP4.70
Rot. Bonds3

About 4-[5-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine

4-[5-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine (PubChem CID 118737095) has the molecular formula C19H12BrF3N4O2S and a molecular weight of 497.30 g/mol. Its IUPAC name is 4-[5-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
PubChem CID118737095
Molecular FormulaC19H12BrF3N4O2S
Molecular Weight497.30 g/mol
Exact Mass495.98
IUPAC Name4-[5-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3ccc(Br)cc23)n1
InChIInChI=1S/C19H12BrF3N4O2S/c20-12-4-5-17-14(9-12)15(16-6-7-25-18(24)26-16)10-27(17)30(28,29)13-3-1-2-11(8-13)19(21,22)23/h1-10H,(H2,24,25,26)
InChIKeyVLGLHGTVWYPQAA-UHFFFAOYSA-N
XLogP4.70
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.30
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-Bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737103
1-(2-bromo-4-(trifluoromethyl)phenyl)-N-(pyrimidin-4-yl)isoquinoline-6-sulfonamide
CID 86687377
US10918642, Cmpd # 46
CID 132256510
US10918642, Cmpd # 52
CID 132256529
US10918642, Cmpd # 22
CID 132256775
US10918642, Cmpd # 51
CID 132257212
3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide
CID 162673062
5-Bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole
CID 403581
4-(5-bromo-1H-indol-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 53362271
7-bromo-3-(1-isopentylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 57391397
7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 57393160
7-bromo-3-(1-propylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 57401892

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine (CID 118737095) is 4-[5-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine is Nc1nccc(-c2cn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3ccc(Br)cc23)n1.
What is the InChIKey of 4-[5-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine?
The InChIKey is VLGLHGTVWYPQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF3N4O2S/c20-12-4-5-17-14(9-12)15(16-6-7-25-18(24)26-16)10-27(17)30(28,29)13-3-1-2-11(8-13)19(21,22)23/h1-10H,(H2,24,25,26).
What are the key properties of 4-[5-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine?
4-[5-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine has a molecular weight of 497.30 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118737095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).