(7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

C22H16F3N7O2S — CID 66628314

IUPAC(7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)n2nc(N)nc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3N7O2S/c1-12-17(11-27)19(16-7-6-13(10-26)8-18(16)35(2,33)34)32-21(29-20(28)30-32)31(12)15-5-3-4-14(9-15)22(23,24)25/h3-9,19H,1-2H3,(H2,28,30)/t19-/m1/s1
InChIKeyKOSMIQMSHWCCGQ-LJQANCHMSA-N
MW499.48 g/mol
LogP3.69
Rot. Bonds3

About (7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

(7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 66628314) has the molecular formula C22H16F3N7O2S and a molecular weight of 499.48 g/mol. Its IUPAC name is (7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID66628314
Molecular FormulaC22H16F3N7O2S
Molecular Weight499.48 g/mol
Exact Mass499.10
IUPAC Name(7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)n2nc(N)nc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3N7O2S/c1-12-17(11-27)19(16-7-6-13(10-26)8-18(16)35(2,33)34)32-21(29-20(28)30-32)31(12)15-5-3-4-14(9-15)22(23,24)25/h3-9,19H,1-2H3,(H2,28,30)/t19-/m1/s1
InChIKeyKOSMIQMSHWCCGQ-LJQANCHMSA-N
XLogP3.69
TPSA141.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of (7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (CID 66628314) is (7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for (7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for (7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)n2nc(N)nc2N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is KOSMIQMSHWCCGQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H16F3N7O2S/c1-12-17(11-27)19(16-7-6-13(10-26)8-18(16)35(2,33)34)32-21(29-20(28)30-32)31(12)15-5-3-4-14(9-15)22(23,24)25/h3-9,19H,1-2H3,(H2,28,30)/t19-/m1/s1.
What are the key properties of (7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
(7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 499.48 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-amino-7-(4-cyano-2-methylsulfonylphenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 66628314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).