2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone

C23H23F3N4O — CID 146906478

IUPAC2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4CN(CC5(C(F)(F)F)CC5)C4)cc3c2)cn1
InChIInChI=1S/C23H23F3N4O/c1-29-11-18(10-28-29)15-2-3-16-9-27-20(7-17(16)6-15)8-21(31)19-12-30(13-19)14-22(4-5-22)23(24,25)26/h2-3,6-7,9-11,19H,4-5,8,12-14H2,1H3
InChIKeyAALVZBPZBZKSJF-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.02
Rot. Bonds6

About 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone

2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone (PubChem CID 146906478) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone
PubChem CID146906478
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4CN(CC5(C(F)(F)F)CC5)C4)cc3c2)cn1
InChIInChI=1S/C23H23F3N4O/c1-29-11-18(10-28-29)15-2-3-16-9-27-20(7-17(16)6-15)8-21(31)19-12-30(13-19)14-22(4-5-22)23(24,25)26/h2-3,6-7,9-11,19H,4-5,8,12-14H2,1H3
InChIKeyAALVZBPZBZKSJF-UHFFFAOYSA-N
XLogP4.02
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,3-difluoroazetidin-1-yl)(4-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)isoquinolin-6-yl)methanone
CID 118660724
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
Isoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 90881543
2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]ethanone
CID 58302703
3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one
CID 58302759
1-(5-Pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one
CID 58447759
1-[4-Pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one
CID 58447864
4-(3,3-Difluoroazetidin-1-yl)-1-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)butan-1-one
CID 58505826
6-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375632
2-isoquinolin-5-yl-N-[[2-piperidin-1-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]propanamide
CID 66644355
N-[[2-(dipropylamino)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-isoquinolin-5-ylpropanamide
CID 66644414

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone?
The IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone (CID 146906478) is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone.
What is the SMILES notation for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone?
The canonical SMILES for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)C4CN(CC5(C(F)(F)F)CC5)C4)cc3c2)cn1.
What is the InChIKey of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone?
The InChIKey is AALVZBPZBZKSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-29-11-18(10-28-29)15-2-3-16-9-27-20(7-17(16)6-15)8-21(31)19-12-30(13-19)14-22(4-5-22)23(24,25)26/h2-3,6-7,9-11,19H,4-5,8,12-14H2,1H3.
What are the key properties of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone?
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone has a molecular weight of 428.46 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 146906478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).