2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone

C25H25FN6O — CID 147097705

IUPAC2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)cc(F)c4cn3)ccn2)CC1
InChIInChI=1S/C25H25FN6O/c1-30-5-7-32(8-6-30)25-12-17(3-4-27-25)24(33)13-21-10-19-9-18(20-14-29-31(2)16-20)11-23(26)22(19)15-28-21/h3-4,9-12,14-16H,5-8,13H2,1-2H3
InChIKeyBKAZCTYVOXPIGI-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.35
Rot. Bonds5

About 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone

2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (PubChem CID 147097705) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
PubChem CID147097705
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)cc(F)c4cn3)ccn2)CC1
InChIInChI=1S/C25H25FN6O/c1-30-5-7-32(8-6-30)25-12-17(3-4-27-25)24(33)13-21-10-19-9-18(20-14-29-31(2)16-20)11-23(26)22(19)15-28-21/h3-4,9-12,14-16H,5-8,13H2,1-2H3
InChIKeyBKAZCTYVOXPIGI-UHFFFAOYSA-N
XLogP3.35
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone with MolForge

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Related Compounds

Cirtuvivint
CID 132056570
Gsk 343
CID 71268957
(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
[8-(4-Methylpiperazin-1-yl)-2,3-dihydropyrrolo[3,2-g]isoquinolin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 44404249
2-[(4-Ethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 168271568

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The IUPAC name of 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (CID 147097705) is 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The canonical SMILES for 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)cc(F)c4cn3)ccn2)CC1.
What is the InChIKey of 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The InChIKey is BKAZCTYVOXPIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-30-5-7-32(8-6-30)25-12-17(3-4-27-25)24(33)13-21-10-19-9-18(20-14-29-31(2)16-20)11-23(26)22(19)15-28-21/h3-4,9-12,14-16H,5-8,13H2,1-2H3.
What are the key properties of 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone has a molecular weight of 444.51 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 147097705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).