1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone

C20H22FN5O — CID 148624292

IUPAC1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1nncc1-c1ccc2cnc(CC(=O)C3CCN(CCF)C3)cc2c1
InChIInChI=1S/C20H22FN5O/c1-25-19(12-23-24-25)14-2-3-15-11-22-18(9-17(15)8-14)10-20(27)16-4-6-26(13-16)7-5-21/h2-3,8-9,11-12,16H,4-7,10,13H2,1H3
InChIKeyNGWSGGPLSJZYRD-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.43
Rot. Bonds6

About 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone

1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 148624292) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID148624292
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1nncc1-c1ccc2cnc(CC(=O)C3CCN(CCF)C3)cc2c1
InChIInChI=1S/C20H22FN5O/c1-25-19(12-23-24-25)14-2-3-15-11-22-18(9-17(15)8-14)10-20(27)16-4-6-26(13-16)7-5-21/h2-3,8-9,11-12,16H,4-7,10,13H2,1H3
InChIKeyNGWSGGPLSJZYRD-UHFFFAOYSA-N
XLogP2.43
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone with MolForge

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Related Compounds

1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 149477859
1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 158091038
1-[1-(hydroxymethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 159155935
1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 147308909
methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate
CID 147776305
2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone
CID 158589955
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone
CID 160974379
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]ethanone
CID 161079189
1-(1-tert-butylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158989738
1-cyclopropyl-2-[6-(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone
CID 153047803
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone
CID 158366231
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone
CID 147197229

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone (CID 148624292) is 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone is Cn1nncc1-c1ccc2cnc(CC(=O)C3CCN(CCF)C3)cc2c1.
What is the InChIKey of 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is NGWSGGPLSJZYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-25-19(12-23-24-25)14-2-3-15-11-22-18(9-17(15)8-14)10-20(27)16-4-6-26(13-16)7-5-21/h2-3,8-9,11-12,16H,4-7,10,13H2,1H3.
What are the key properties of 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 367.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 148624292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).