1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

C22H24F2N4O — CID 147144295

IUPAC1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4CCN(CC(F)F)CC4)cc3c2)cn1
InChIInChI=1S/C22H24F2N4O/c1-27-13-19(12-26-27)16-2-3-17-11-25-20(9-18(17)8-16)10-21(29)15-4-6-28(7-5-15)14-22(23)24/h2-3,8-9,11-13,15,22H,4-7,10,14H2,1H3
InChIKeyBSSRFQUXKPMPDN-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.72
Rot. Bonds6

About 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 147144295) has the molecular formula C22H24F2N4O and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID147144295
Molecular FormulaC22H24F2N4O
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4CCN(CC(F)F)CC4)cc3c2)cn1
InChIInChI=1S/C22H24F2N4O/c1-27-13-19(12-26-27)16-2-3-17-11-25-20(9-18(17)8-16)10-21(29)15-4-6-28(7-5-15)14-22(23)24/h2-3,8-9,11-13,15,22H,4-7,10,14H2,1H3
InChIKeyBSSRFQUXKPMPDN-UHFFFAOYSA-N
XLogP3.72
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 147144295) is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)C4CCN(CC(F)F)CC4)cc3c2)cn1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is BSSRFQUXKPMPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O/c1-27-13-19(12-26-27)16-2-3-17-11-25-20(9-18(17)8-16)10-21(29)15-4-6-28(7-5-15)14-22(23)24/h2-3,8-9,11-13,15,22H,4-7,10,14H2,1H3.
What are the key properties of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 398.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147144295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).