2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]benzaldehyde

C29H24F3N7O2 — CID 87147037

IUPAC2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]benzaldehyde
SMILESCOc1nc(-c2nc3n(n2)CCN(c2ccccc2C=O)C3c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H24F3N7O2/c1-18-15-37(17-33-18)24-12-11-22(34-28(24)41-2)26-35-27-25(19-7-9-21(10-8-19)29(30,31)32)38(13-14-39(27)36-26)23-6-4-3-5-20(23)16-40/h3-12,15-17,25H,13-14H2,1-2H3
InChIKeyAQLBCIJOKSDHFX-UHFFFAOYSA-N
MW559.55 g/mol
LogP5.28
Rot. Bonds6

About 2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]benzaldehyde

2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]benzaldehyde (PubChem CID 87147037) has the molecular formula C29H24F3N7O2 and a molecular weight of 559.55 g/mol. Its IUPAC name is 2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]benzaldehyde.

Molecular Properties

Compound Name2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]benzaldehyde
PubChem CID87147037
Molecular FormulaC29H24F3N7O2
Molecular Weight559.55 g/mol
Exact Mass559.19
IUPAC Name2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]benzaldehyde
SMILESCOc1nc(-c2nc3n(n2)CCN(c2ccccc2C=O)C3c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H24F3N7O2/c1-18-15-37(17-33-18)24-12-11-22(34-28(24)41-2)26-35-27-25(19-7-9-21(10-8-19)29(30,31)32)38(13-14-39(27)36-26)23-6-4-3-5-20(23)16-40/h3-12,15-17,25H,13-14H2,1-2H3
InChIKeyAQLBCIJOKSDHFX-UHFFFAOYSA-N
XLogP5.28
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]benzaldehyde?
The IUPAC name of 2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]benzaldehyde (CID 87147037) is 2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]benzaldehyde.
What is the SMILES notation for 2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]benzaldehyde?
The canonical SMILES for 2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]benzaldehyde is COc1nc(-c2nc3n(n2)CCN(c2ccccc2C=O)C3c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]benzaldehyde?
The InChIKey is AQLBCIJOKSDHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O2/c1-18-15-37(17-33-18)24-12-11-22(34-28(24)41-2)26-35-27-25(19-7-9-21(10-8-19)29(30,31)32)38(13-14-39(27)36-26)23-6-4-3-5-20(23)16-40/h3-12,15-17,25H,13-14H2,1-2H3.
What are the key properties of 2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]benzaldehyde?
2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]benzaldehyde has a molecular weight of 559.55 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]benzaldehyde is sourced from PubChem (CID 87147037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).