2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone

C25H34FN5O2 — CID 123242340

IUPAC2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone
SMILESO=C(Cc1ccc(OCCCC2CC2C2CCCNCC2)cc1F)N1CCn2ncnc2C1
InChIInChI=1S/C25H34FN5O2/c26-23-15-21(33-12-2-4-19-13-22(19)18-3-1-8-27-9-7-18)6-5-20(23)14-25(32)30-10-11-31-24(16-30)28-17-29-31/h5-6,15,17-19,22,27H,1-4,7-14,16H2
InChIKeyUTVUYMQTIQZZLI-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.19
Rot. Bonds8

About 2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone

2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone (PubChem CID 123242340) has the molecular formula C25H34FN5O2 and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone.

Molecular Properties

Compound Name2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone
PubChem CID123242340
Molecular FormulaC25H34FN5O2
Molecular Weight455.58 g/mol
Exact Mass455.27
IUPAC Name2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone
SMILESO=C(Cc1ccc(OCCCC2CC2C2CCCNCC2)cc1F)N1CCn2ncnc2C1
InChIInChI=1S/C25H34FN5O2/c26-23-15-21(33-12-2-4-19-13-22(19)18-3-1-8-27-9-7-18)6-5-20(23)14-25(32)30-10-11-31-24(16-30)28-17-29-31/h5-6,15,17-19,22,27H,1-4,7-14,16H2
InChIKeyUTVUYMQTIQZZLI-UHFFFAOYSA-N
XLogP3.19
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone with MolForge

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Related Compounds

2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-piperidin-1-ylethanone
CID 123430480
2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone
CID 123271309
2-[4-(2-cyclopropylethoxy)-2-fluorophenyl]-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone
CID 123564863
1-(azetidin-1-yl)-2-[4-[2-[2-[5-(5-chloro-3-ethyl-2-pyridinyl)cyclononyl]cyclopropyl]ethoxy]-2-fluorophenyl]ethanone
CID 123239544
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[3-[1-[2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]acetyl]azetidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
CID 123806956
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone
CID 78116992
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4-hydroxy-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethanone
CID 123916995
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 78116890
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone
CID 78117122
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)ethanone
CID 123704141
2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
CID 71572694
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone
CID 171744289

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone?
The IUPAC name of 2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone (CID 123242340) is 2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone.
What is the SMILES notation for 2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone?
The canonical SMILES for 2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone is O=C(Cc1ccc(OCCCC2CC2C2CCCNCC2)cc1F)N1CCn2ncnc2C1.
What is the InChIKey of 2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone?
The InChIKey is UTVUYMQTIQZZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O2/c26-23-15-21(33-12-2-4-19-13-22(19)18-3-1-8-27-9-7-18)6-5-20(23)14-25(32)30-10-11-31-24(16-30)28-17-29-31/h5-6,15,17-19,22,27H,1-4,7-14,16H2.
What are the key properties of 2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone?
2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone has a molecular weight of 455.58 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(azepan-4-yl)cyclopropyl]propoxy]-2-fluorophenyl]-1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethanone is sourced from PubChem (CID 123242340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).