(7R)-7-fluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-(3,4,5-trifluorophenyl)-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole

C24H19F4N5O — CID 123783316

IUPAC(7R)-7-fluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-(3,4,5-trifluorophenyl)-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole
SMILESCOc1cc(C=Cc2nnc3n2CC[C@@]3(F)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H19F4N5O/c1-14-12-32(13-29-14)19-5-3-15(9-20(19)34-2)4-6-21-30-31-23-24(28,7-8-33(21)23)16-10-17(25)22(27)18(26)11-16/h3-6,9-13H,7-8H2,1-2H3/t24-/m1/s1
InChIKeyZDPLFNKLYHQPQE-XMMPIXPASA-N
MW469.44 g/mol
LogP4.99
Rot. Bonds5

About (7R)-7-fluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-(3,4,5-trifluorophenyl)-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole

(7R)-7-fluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-(3,4,5-trifluorophenyl)-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole (PubChem CID 123783316) has the molecular formula C24H19F4N5O and a molecular weight of 469.44 g/mol. Its IUPAC name is (7R)-7-fluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-(3,4,5-trifluorophenyl)-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name(7R)-7-fluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-(3,4,5-trifluorophenyl)-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole
PubChem CID123783316
Molecular FormulaC24H19F4N5O
Molecular Weight469.44 g/mol
Exact Mass469.15
IUPAC Name(7R)-7-fluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-(3,4,5-trifluorophenyl)-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole
SMILESCOc1cc(C=Cc2nnc3n2CC[C@@]3(F)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H19F4N5O/c1-14-12-32(13-29-14)19-5-3-15(9-20(19)34-2)4-6-21-30-31-23-24(28,7-8-33(21)23)16-10-17(25)22(27)18(26)11-16/h3-6,9-13H,7-8H2,1-2H3/t24-/m1/s1
InChIKeyZDPLFNKLYHQPQE-XMMPIXPASA-N
XLogP4.99
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(9S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-9-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59299716
[(8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
CID 160695729
8a-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,8-dihydro-5H-[1,2,4]oxadiazolo[5,4-c][1,4]oxazine
CID 74389638
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
8-(2-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol
CID 66839184
2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol
CID 66839350
9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine
CID 25142009
(8R)-8-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 90787949
[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 67545610
(8S)-8-(3,5-difluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 91130670
6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene
CID 143996418
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030

Frequently Asked Questions

What is the IUPAC name of (7R)-7-fluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-(3,4,5-trifluorophenyl)-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of (7R)-7-fluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-(3,4,5-trifluorophenyl)-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole (CID 123783316) is (7R)-7-fluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-(3,4,5-trifluorophenyl)-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for (7R)-7-fluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-(3,4,5-trifluorophenyl)-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for (7R)-7-fluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-(3,4,5-trifluorophenyl)-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole is COc1cc(C=Cc2nnc3n2CC[C@@]3(F)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of (7R)-7-fluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-(3,4,5-trifluorophenyl)-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is ZDPLFNKLYHQPQE-XMMPIXPASA-N. The full InChI is InChI=1S/C24H19F4N5O/c1-14-12-32(13-29-14)19-5-3-15(9-20(19)34-2)4-6-21-30-31-23-24(28,7-8-33(21)23)16-10-17(25)22(27)18(26)11-16/h3-6,9-13H,7-8H2,1-2H3/t24-/m1/s1.
What are the key properties of (7R)-7-fluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-(3,4,5-trifluorophenyl)-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole?
(7R)-7-fluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-(3,4,5-trifluorophenyl)-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 469.44 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-fluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-(3,4,5-trifluorophenyl)-5,6-dihydropyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 123783316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).