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

C25H27F3N4O — CID 146724024

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4CCN(CC5(C(F)(F)F)CC5)CC4)cc3c2)cn1
InChIInChI=1S/C25H27F3N4O/c1-31-15-21(14-30-31)18-2-3-19-13-29-22(11-20(19)10-18)12-23(33)17-4-8-32(9-5-17)16-24(6-7-24)25(26,27)28/h2-3,10-11,13-15,17H,4-9,12,16H2,1H3
InChIKeyRFNSRBMQRNKTLL-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.80
Rot. Bonds6

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

2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone (PubChem CID 146724024) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone
PubChem CID146724024
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4CCN(CC5(C(F)(F)F)CC5)CC4)cc3c2)cn1
InChIInChI=1S/C25H27F3N4O/c1-31-15-21(14-30-31)18-2-3-19-13-29-22(11-20(19)10-18)12-23(33)17-4-8-32(9-5-17)16-24(6-7-24)25(26,27)28/h2-3,10-11,13-15,17H,4-9,12,16H2,1H3
InChIKeyRFNSRBMQRNKTLL-UHFFFAOYSA-N
XLogP4.80
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone?
The IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone (CID 146724024) is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)C4CCN(CC5(C(F)(F)F)CC5)CC4)cc3c2)cn1.
What is the InChIKey of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone?
The InChIKey is RFNSRBMQRNKTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O/c1-31-15-21(14-30-31)18-2-3-19-13-29-22(11-20(19)10-18)12-23(33)17-4-8-32(9-5-17)16-24(6-7-24)25(26,27)28/h2-3,10-11,13-15,17H,4-9,12,16H2,1H3.
What are the key properties of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone?
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone has a molecular weight of 456.51 g/mol, XLogP of 4.80, 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]piperidin-4-yl]ethanone is sourced from PubChem (CID 146724024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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