6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine

C19H8Cl3F6N5S — CID 123278195

IUPAC6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(C(F)(F)F)nc(Sc3cccc(Cl)c3)nc2nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H8Cl3F6N5S/c20-8-2-1-3-9(6-8)34-17-30-14(19(26,27)28)12-15(29)33(32-16(12)31-17)13-10(21)4-7(5-11(13)22)18(23,24)25/h1-6H,29H2
InChIKeyIVCYLWJSCBAWGV-UHFFFAOYSA-N
MW558.72 g/mol
LogP7.55
Rot. Bonds3

About 6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine

6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 123278195) has the molecular formula C19H8Cl3F6N5S and a molecular weight of 558.72 g/mol. Its IUPAC name is 6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID123278195
Molecular FormulaC19H8Cl3F6N5S
Molecular Weight558.72 g/mol
Exact Mass556.95
IUPAC Name6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(C(F)(F)F)nc(Sc3cccc(Cl)c3)nc2nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H8Cl3F6N5S/c20-8-2-1-3-9(6-8)34-17-30-14(19(26,27)28)12-15(29)33(32-16(12)31-17)13-10(21)4-7(5-11(13)22)18(23,24)25/h1-6H,29H2
InChIKeyIVCYLWJSCBAWGV-UHFFFAOYSA-N
XLogP7.55
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 77050656
6-(4-chlorophenyl)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine
CID 123998199
2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 90349382
3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 22618473
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 123454424
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile
CID 66552450
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile
CID 122210713
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile
CID 66552982
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-fluoropyrazole-4-carbaldehyde
CID 22618567
3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-amine
CID 139618899

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 123278195) is 6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine is Nc1c2c(C(F)(F)F)nc(Sc3cccc(Cl)c3)nc2nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is IVCYLWJSCBAWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8Cl3F6N5S/c20-8-2-1-3-9(6-8)34-17-30-14(19(26,27)28)12-15(29)33(32-16(12)31-17)13-10(21)4-7(5-11(13)22)18(23,24)25/h1-6H,29H2.
What are the key properties of 6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 558.72 g/mol, XLogP of 7.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 123278195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).