2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone

C24H29FN4O — CID 146751669

IUPAC2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone
SMILESCC(C)CN1CCC(C(=O)Cc2cc3cc(-c4cnn(C)c4)c(F)cc3cn2)CC1
InChIInChI=1S/C24H29FN4O/c1-16(2)14-29-6-4-17(5-7-29)24(30)11-21-8-18-9-22(20-13-27-28(3)15-20)23(25)10-19(18)12-26-21/h8-10,12-13,15-17H,4-7,11,14H2,1-3H3
InChIKeyRNKSRZIYQGPPGV-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.25
Rot. Bonds6

About 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone

2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone (PubChem CID 146751669) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone
PubChem CID146751669
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone
SMILESCC(C)CN1CCC(C(=O)Cc2cc3cc(-c4cnn(C)c4)c(F)cc3cn2)CC1
InChIInChI=1S/C24H29FN4O/c1-16(2)14-29-6-4-17(5-7-29)24(30)11-21-8-18-9-22(20-13-27-28(3)15-20)23(25)10-19(18)12-26-21/h8-10,12-13,15-17H,4-7,11,14H2,1-3H3
InChIKeyRNKSRZIYQGPPGV-UHFFFAOYSA-N
XLogP4.25
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone with MolForge

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Related Compounds

1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 155516901
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 155525917
6-fluoro-2-(1-isopropyl-1H-pyrazol-4-yl)-N-methyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
CID 46992946
7-fluoro-N-isobutyl-2-(1-isopropyl-1H-pyrazol-4-yl)-N-methylquinoline-4-carboxamide
CID 46995320
1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 134229125
US10696655, Example 88
CID 132169422
US11479551, Example 4-222
CID 166176056
N,N,8-trimethyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
CID 31135400
6-fluoro-N-isobutyl-2-(1-isopropyl-1H-pyrazol-4-yl)-N-methylquinoline-4-carboxamide
CID 46997833
N-(5-isoquinolinylmethyl)-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide
CID 70735280
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(2-methylpyrazol-3-yl)ethanone
CID 155566286
7-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(3-methylpyridin-2-yl)methyl]quinoline-4-carboxamide
CID 29026289

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone?
The IUPAC name of 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone (CID 146751669) is 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone?
The canonical SMILES for 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone is CC(C)CN1CCC(C(=O)Cc2cc3cc(-c4cnn(C)c4)c(F)cc3cn2)CC1.
What is the InChIKey of 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone?
The InChIKey is RNKSRZIYQGPPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-16(2)14-29-6-4-17(5-7-29)24(30)11-21-8-18-9-22(20-13-27-28(3)15-20)23(25)10-19(18)12-26-21/h8-10,12-13,15-17H,4-7,11,14H2,1-3H3.
What are the key properties of 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone?
2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone has a molecular weight of 408.52 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 146751669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).