(8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid

C41H38F3N7O4 — CID 67293884

IUPAC(8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid
SMILESCOc1nc(C=Cc2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1.C[C@@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C25H23F3N6O.C16H15NO3/c1-16-14-33(15-29-16)21-11-9-17(30-24(21)35-2)10-12-22-31-23-19(7-5-13-34(23)32-22)18-6-3-4-8-20(18)25(26,27)28;1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h3-4,6,8-12,14-15,19H,5,7,13H2,1-2H3;2-11H,1H3,(H,17,18)(H,19,20)/t19-;11-/m01/s1
InChIKeyLIGGZNYFLBVPSN-NHXMXILCSA-N
MW749.79 g/mol
LogP8.17
Rot. Bonds9

About (8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid

(8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid (PubChem CID 67293884) has the molecular formula C41H38F3N7O4 and a molecular weight of 749.79 g/mol. Its IUPAC name is (8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name(8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid
PubChem CID67293884
Molecular FormulaC41H38F3N7O4
Molecular Weight749.79 g/mol
Exact Mass749.29
IUPAC Name(8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid
SMILESCOc1nc(C=Cc2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1.C[C@@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C25H23F3N6O.C16H15NO3/c1-16-14-33(15-29-16)21-11-9-17(30-24(21)35-2)10-12-22-31-23-19(7-5-13-34(23)32-22)18-6-3-4-8-20(18)25(26,27)28;1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h3-4,6,8-12,14-15,19H,5,7,13H2,1-2H3;2-11H,1H3,(H,17,18)(H,19,20)/t19-;11-/m01/s1
InChIKeyLIGGZNYFLBVPSN-NHXMXILCSA-N
XLogP8.17
TPSA137.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.79
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid?
The IUPAC name of (8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid (CID 67293884) is (8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid.
What is the SMILES notation for (8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid?
The canonical SMILES for (8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid is COc1nc(C=Cc2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1.C[C@@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1.
What is the InChIKey of (8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid?
The InChIKey is LIGGZNYFLBVPSN-NHXMXILCSA-N. The full InChI is InChI=1S/C25H23F3N6O.C16H15NO3/c1-16-14-33(15-29-16)21-11-9-17(30-24(21)35-2)10-12-22-31-23-19(7-5-13-34(23)32-22)18-6-3-4-8-20(18)25(26,27)28;1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h3-4,6,8-12,14-15,19H,5,7,13H2,1-2H3;2-11H,1H3,(H,17,18)(H,19,20)/t19-;11-/m01/s1.
What are the key properties of (8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid?
(8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid has a molecular weight of 749.79 g/mol, XLogP of 8.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 67293884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).