(7R)-7-(4-cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

C23H18F3N7 — CID 66628347

IUPAC(7R)-7-(4-cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCCNc1nc2n(n1)[C@H](c1ccc(C#N)cc1)C(C#N)=C(C)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18F3N7/c1-3-29-21-30-22-32(18-6-4-5-17(11-18)23(24,25)26)14(2)19(13-28)20(33(22)31-21)16-9-7-15(12-27)8-10-16/h4-11,20H,3H2,1-2H3,(H,29,31)/t20-/m1/s1
InChIKeyCSTDKVXSUBGWAN-HXUWFJFHSA-N
MW449.44 g/mol
LogP5.14
Rot. Bonds4

About (7R)-7-(4-cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

(7R)-7-(4-cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 66628347) has the molecular formula C23H18F3N7 and a molecular weight of 449.44 g/mol. Its IUPAC name is (7R)-7-(4-cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(7R)-7-(4-cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID66628347
Molecular FormulaC23H18F3N7
Molecular Weight449.44 g/mol
Exact Mass449.16
IUPAC Name(7R)-7-(4-cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCCNc1nc2n(n1)[C@H](c1ccc(C#N)cc1)C(C#N)=C(C)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18F3N7/c1-3-29-21-30-22-32(18-6-4-5-17(11-18)23(24,25)26)14(2)19(13-28)20(33(22)31-21)16-9-7-15(12-27)8-10-16/h4-11,20H,3H2,1-2H3,(H,29,31)/t20-/m1/s1
InChIKeyCSTDKVXSUBGWAN-HXUWFJFHSA-N
XLogP5.14
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of (7R)-7-(4-cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (CID 66628347) is (7R)-7-(4-cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for (7R)-7-(4-cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for (7R)-7-(4-cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is CCNc1nc2n(n1)[C@H](c1ccc(C#N)cc1)C(C#N)=C(C)N2c1cccc(C(F)(F)F)c1.
What is the InChIKey of (7R)-7-(4-cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is CSTDKVXSUBGWAN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18F3N7/c1-3-29-21-30-22-32(18-6-4-5-17(11-18)23(24,25)26)14(2)19(13-28)20(33(22)31-21)16-9-7-15(12-27)8-10-16/h4-11,20H,3H2,1-2H3,(H,29,31)/t20-/m1/s1.
What are the key properties of (7R)-7-(4-cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
(7R)-7-(4-cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 449.44 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 66628347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).