2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

C30H32F3N7O2 — CID 58563571

IUPAC2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCOCCN1CCCN(c2cccc(-c3cn(-c4cc(CC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1
InChIInChI=1S/C30H32F3N7O2/c1-21-28(15-22(19-35-21)16-29(41)26-18-24(7-8-34-26)30(31,32)33)40-20-27(36-37-40)23-5-3-6-25(17-23)39-10-4-9-38(11-12-39)13-14-42-2/h3,5-8,15,17-20H,4,9-14,16H2,1-2H3
InChIKeyPUCOYCURUMHLSH-UHFFFAOYSA-N
MW579.63 g/mol
LogP4.64
Rot. Bonds9

About 2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58563571) has the molecular formula C30H32F3N7O2 and a molecular weight of 579.63 g/mol. Its IUPAC name is 2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID58563571
Molecular FormulaC30H32F3N7O2
Molecular Weight579.63 g/mol
Exact Mass579.26
IUPAC Name2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCOCCN1CCCN(c2cccc(-c3cn(-c4cc(CC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1
InChIInChI=1S/C30H32F3N7O2/c1-21-28(15-22(19-35-21)16-29(41)26-18-24(7-8-34-26)30(31,32)33)40-20-27(36-37-40)23-5-3-6-25(17-23)39-10-4-9-38(11-12-39)13-14-42-2/h3,5-8,15,17-20H,4,9-14,16H2,1-2H3
InChIKeyPUCOYCURUMHLSH-UHFFFAOYSA-N
XLogP4.64
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone with MolForge

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Related Compounds

2-benzyl-N-[2-[(2R)-2-fluoromorpholin-2-yl]ethyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164613493
(5R)-3-(3-fluoro-4-{6-[4-(4-methylpiperazin-1-yl)butanoyl]-pyridin-3-yl}phenyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 23626282
(5R)-3-{3-fluoro-4-[6-(4-morpholin-4-ylbutanoyl)pyridin-3-yl]phenyl}-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 23626283
[2-[1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-fluorophenyl)methanone
CID 10218519
[2-[1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-phenylmethanone
CID 10239744
tert-butyl 4-[2-(5-{2-fluoro-4-[(5R)-2-oxo-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl}pyridin-2-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 23626926
3-fluoro-N-[6-methyl-5-(4-pyridin-2-yltriazol-1-yl)-3-pyridinyl]-5-morpholin-4-ylbenzamide
CID 24936946
2-[4-Methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 58366401
2-[4-Methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
CID 58366420
1-[4-Fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone
CID 58366589
1-[4-Methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone
CID 58366740
2-[6-Methyl-5-[4-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58563217

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58563571) is 2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is COCCN1CCCN(c2cccc(-c3cn(-c4cc(CC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1.
What is the InChIKey of 2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is PUCOYCURUMHLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O2/c1-21-28(15-22(19-35-21)16-29(41)26-18-24(7-8-34-26)30(31,32)33)40-20-27(36-37-40)23-5-3-6-25(17-23)39-10-4-9-38(11-12-39)13-14-42-2/h3,5-8,15,17-20H,4,9-14,16H2,1-2H3.
What are the key properties of 2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 579.63 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]phenyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58563571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).