[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone

C18H19F3N4O — CID 58207392

IUPAC[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1ncc(C(F)(F)F)cc1C(=O)c1cccc(N2CCCNCC2)n1
InChIInChI=1S/C18H19F3N4O/c1-12-14(10-13(11-23-12)18(19,20)21)17(26)15-4-2-5-16(24-15)25-8-3-6-22-7-9-25/h2,4-5,10-11,22H,3,6-9H2,1H3
InChIKeyJJYPQJUSPVMHGI-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.83
Rot. Bonds3

About [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone

[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 58207392) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID58207392
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1ncc(C(F)(F)F)cc1C(=O)c1cccc(N2CCCNCC2)n1
InChIInChI=1S/C18H19F3N4O/c1-12-14(10-13(11-23-12)18(19,20)21)17(26)15-4-2-5-16(24-15)25-8-3-6-22-7-9-25/h2,4-5,10-11,22H,3,6-9H2,1H3
InChIKeyJJYPQJUSPVMHGI-UHFFFAOYSA-N
XLogP2.83
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone
CID 58207495
[5-(cyclohexen-1-yl)-2-methyl-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone
CID 58207416
[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(4-methylphenyl)-3-pyridinyl]methanone
CID 67738808
(2-amino-3-pyridinyl)-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 157359647
(2-amino-5-cyclopropyl-3-pyridinyl)-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 158169034
[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 162035527
1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 2760779
(5-bromo-2-methyl-3-pyridinyl)-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]methanone
CID 58207524
[2-methyl-5-(1H-pyrrol-3-yl)-3-pyridinyl]-[6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone
CID 159888989
4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-6-[5-(trifluoromethyl)-3-pyridinyl]pyridin-3-amine
CID 123997725
2-(azetidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 165493636
[2-methyl-5-(2-phenylethyl)-3-pyridinyl]-[6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone
CID 58207469

Frequently Asked Questions

What is the IUPAC name of [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone (CID 58207392) is [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone is Cc1ncc(C(F)(F)F)cc1C(=O)c1cccc(N2CCCNCC2)n1.
What is the InChIKey of [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is JJYPQJUSPVMHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O/c1-12-14(10-13(11-23-12)18(19,20)21)17(26)15-4-2-5-16(24-15)25-8-3-6-22-7-9-25/h2,4-5,10-11,22H,3,6-9H2,1H3.
What are the key properties of [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone?
[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 364.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 58207392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).