1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

C26H27FN6O — CID 147563351

IUPAC1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(CCF)CC5)c4)cc3c2)cn1
InChIInChI=1S/C26H27FN6O/c1-31-18-23(17-30-31)19-2-3-21-16-29-24(13-22(21)12-19)15-25(34)20-4-6-28-26(14-20)33-10-8-32(7-5-27)9-11-33/h2-4,6,12-14,16-18H,5,7-11,15H2,1H3
InChIKeyFTBLEOSIZPLZLH-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.55
Rot. Bonds7

About 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 147563351) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID147563351
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(CCF)CC5)c4)cc3c2)cn1
InChIInChI=1S/C26H27FN6O/c1-31-18-23(17-30-31)19-2-3-21-16-29-24(13-22(21)12-19)15-25(34)20-4-6-28-26(14-20)33-10-8-32(7-5-27)9-11-33/h2-4,6,12-14,16-18H,5,7-11,15H2,1H3
InChIKeyFTBLEOSIZPLZLH-UHFFFAOYSA-N
XLogP3.55
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Cirtuvivint
CID 132056570
Gsk 343
CID 71268957
Unc1999
CID 72551585
(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
CID 153572417
(R)-(3-methyl-4-(1-(4-(trifluoromethyl)phenyl)pyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl)(phenyl)methanone
CID 25226761
N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-1H-indazole-4-carboxamide
CID 54596764
7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 147934765
7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153238800
2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572297
7-[(2-Methylimidazol-1-yl)methyl]-2-[(4-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572325
7-[(2-Methylimidazol-1-yl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572508
7-[(2-Methylimidazol-1-yl)methyl]-2-[(3-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572565

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 147563351) is 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(CCF)CC5)c4)cc3c2)cn1.
What is the InChIKey of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is FTBLEOSIZPLZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-31-18-23(17-30-31)19-2-3-21-16-29-24(13-22(21)12-19)15-25(34)20-4-6-28-26(14-20)33-10-8-32(7-5-27)9-11-33/h2-4,6,12-14,16-18H,5,7-11,15H2,1H3.
What are the key properties of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 458.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147563351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).