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

C22H23F3N4O — CID 147171060

IUPAC1-[1-(2,2-difluoroethyl)-4-fluoropiperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4(F)CCN(CC(F)F)CC4)cc3c2)cn1
InChIInChI=1S/C22H23F3N4O/c1-28-13-18(12-27-28)15-2-3-16-11-26-19(9-17(16)8-15)10-20(30)22(25)4-6-29(7-5-22)14-21(23)24/h2-3,8-9,11-13,21H,4-7,10,14H2,1H3
InChIKeyBXSKLOVPNNHOET-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.82
Rot. Bonds6

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

1-[1-(2,2-difluoroethyl)-4-fluoropiperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 147171060) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)-4-fluoropiperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)-4-fluoropiperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID147171060
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name1-[1-(2,2-difluoroethyl)-4-fluoropiperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4(F)CCN(CC(F)F)CC4)cc3c2)cn1
InChIInChI=1S/C22H23F3N4O/c1-28-13-18(12-27-28)15-2-3-16-11-26-19(9-17(16)8-15)10-20(30)22(25)4-6-29(7-5-22)14-21(23)24/h2-3,8-9,11-13,21H,4-7,10,14H2,1H3
InChIKeyBXSKLOVPNNHOET-UHFFFAOYSA-N
XLogP3.82
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.82
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)-4-fluoropiperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[1-(2,2-difluoroethyl)-4-fluoropiperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 147171060) is 1-[1-(2,2-difluoroethyl)-4-fluoropiperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)-4-fluoropiperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)-4-fluoropiperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)C4(F)CCN(CC(F)F)CC4)cc3c2)cn1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)-4-fluoropiperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is BXSKLOVPNNHOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-28-13-18(12-27-28)15-2-3-16-11-26-19(9-17(16)8-15)10-20(30)22(25)4-6-29(7-5-22)14-21(23)24/h2-3,8-9,11-13,21H,4-7,10,14H2,1H3.
What are the key properties of 1-[1-(2,2-difluoroethyl)-4-fluoropiperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-[1-(2,2-difluoroethyl)-4-fluoropiperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 416.45 g/mol, XLogP of 3.82, 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)-4-fluoropiperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147171060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).