pyrazin-2-yl-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

C16H16F3N5O — CID 138381419

IUPACpyrazin-2-yl-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cnccn1)N1CCCN(c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)13-3-1-4-14(22-13)23-7-2-8-24(10-9-23)15(25)12-11-20-5-6-21-12/h1,3-6,11H,2,7-10H2
InChIKeyLOZSMPADWFHZEM-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.24
Rot. Bonds2

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

pyrazin-2-yl-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 138381419) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is pyrazin-2-yl-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namepyrazin-2-yl-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID138381419
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Namepyrazin-2-yl-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cnccn1)N1CCCN(c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)13-3-1-4-14(22-13)23-7-2-8-24(10-9-23)15(25)12-11-20-5-6-21-12/h1,3-6,11H,2,7-10H2
InChIKeyLOZSMPADWFHZEM-UHFFFAOYSA-N
XLogP2.24
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 9496702
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 108731282
[6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone
CID 67738653
[2-(6-methyl-2-pyridinyl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827028
3-piperidin-1-yl-6-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
CID 166601439
2,2-diphenyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108544412
azepan-1-yl-[6-(azepan-1-yl)-2-pyridinyl]methanone
CID 84573821
[4-(benzenesulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 27509869
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 146124118
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 13298543
2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of pyrazin-2-yl-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of pyrazin-2-yl-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 138381419) is pyrazin-2-yl-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for pyrazin-2-yl-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for pyrazin-2-yl-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is O=C(c1cnccn1)N1CCCN(c2cccc(C(F)(F)F)n2)CC1.
What is the InChIKey of pyrazin-2-yl-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is LOZSMPADWFHZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c17-16(18,19)13-3-1-4-14(22-13)23-7-2-8-24(10-9-23)15(25)12-11-20-5-6-21-12/h1,3-6,11H,2,7-10H2.
What are the key properties of pyrazin-2-yl-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
pyrazin-2-yl-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 351.33 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazin-2-yl-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138381419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).