(7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C24H23F3N6O — CID 87175314

IUPAC(7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCOC1=C(n2cnc(C)c2)C=CCN1/C=C/c1nc2n(n1)CC[C@H]2c1ccccc1C(F)(F)F
InChIInChI=1S/C24H23F3N6O/c1-16-14-32(15-28-16)20-8-5-11-31(23(20)34-2)12-10-21-29-22-18(9-13-33(22)30-21)17-6-3-4-7-19(17)24(25,26)27/h3-8,10,12,14-15,18H,9,11,13H2,1-2H3/b12-10+/t18-/m0/s1
InChIKeyXFLIWDLQYHMKIF-KSEUIEODSA-N
MW468.48 g/mol
LogP4.65
Rot. Bonds5

About (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 87175314) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID87175314
Molecular FormulaC24H23F3N6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name(7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCOC1=C(n2cnc(C)c2)C=CCN1/C=C/c1nc2n(n1)CC[C@H]2c1ccccc1C(F)(F)F
InChIInChI=1S/C24H23F3N6O/c1-16-14-32(15-28-16)20-8-5-11-31(23(20)34-2)12-10-21-29-22-18(9-13-33(22)30-21)17-6-3-4-7-19(17)24(25,26)27/h3-8,10,12,14-15,18H,9,11,13H2,1-2H3/b12-10+/t18-/m0/s1
InChIKeyXFLIWDLQYHMKIF-KSEUIEODSA-N
XLogP4.65
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 87175314) is (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is COC1=C(n2cnc(C)c2)C=CCN1/C=C/c1nc2n(n1)CC[C@H]2c1ccccc1C(F)(F)F.
What is the InChIKey of (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is XFLIWDLQYHMKIF-KSEUIEODSA-N. The full InChI is InChI=1S/C24H23F3N6O/c1-16-14-32(15-28-16)20-8-5-11-31(23(20)34-2)12-10-21-29-22-18(9-13-33(22)30-21)17-6-3-4-7-19(17)24(25,26)27/h3-8,10,12,14-15,18H,9,11,13H2,1-2H3/b12-10+/t18-/m0/s1.
What are the key properties of (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 468.48 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 87175314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).