2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-9-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine

C24H21F3N6O — CID 66777815

IUPAC2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-9-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESCOc1nc(-c2nc3n(n2)CCCC=C3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H21F3N6O/c1-15-13-32(14-28-15)20-11-10-19(29-23(20)34-2)21-30-22-17(8-5-6-12-33(22)31-21)16-7-3-4-9-18(16)24(25,26)27/h3-4,7-11,13-14H,5-6,12H2,1-2H3
InChIKeyYECDZMWXAXBBNA-UHFFFAOYSA-N
MW466.47 g/mol
LogP5.09
Rot. Bonds4

About 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-9-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine

2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-9-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 66777815) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-9-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-9-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
PubChem CID66777815
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-9-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESCOc1nc(-c2nc3n(n2)CCCC=C3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H21F3N6O/c1-15-13-32(14-28-15)20-11-10-19(29-23(20)34-2)21-30-22-17(8-5-6-12-33(22)31-21)16-7-3-4-9-18(16)24(25,26)27/h3-4,7-11,13-14H,5-6,12H2,1-2H3
InChIKeyYECDZMWXAXBBNA-UHFFFAOYSA-N
XLogP5.09
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.47
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-9-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-9-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine (CID 66777815) is 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-9-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-9-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-9-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine is COc1nc(-c2nc3n(n2)CCCC=C3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-9-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is YECDZMWXAXBBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O/c1-15-13-32(14-28-15)20-11-10-19(29-23(20)34-2)21-30-22-17(8-5-6-12-33(22)31-21)16-7-3-4-9-18(16)24(25,26)27/h3-4,7-11,13-14H,5-6,12H2,1-2H3.
What are the key properties of 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-9-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine?
2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-9-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 466.47 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-9-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 66777815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).