2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone

C23H24F3N5O — CID 160910766

IUPAC2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cnccn3)ccc2cn1)N1CCC(NCCC(F)(F)F)CC1
InChIInChI=1S/C23H24F3N5O/c24-23(25,26)5-6-28-19-3-9-31(10-4-19)22(32)13-20-12-18-11-16(1-2-17(18)14-30-20)21-15-27-7-8-29-21/h1-2,7-8,11-12,14-15,19,28H,3-6,9-10,13H2
InChIKeySQSZLCCWUWXGQV-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.77
Rot. Bonds6

About 2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone

2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone (PubChem CID 160910766) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone
PubChem CID160910766
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cnccn3)ccc2cn1)N1CCC(NCCC(F)(F)F)CC1
InChIInChI=1S/C23H24F3N5O/c24-23(25,26)5-6-28-19-3-9-31(10-4-19)22(32)13-20-12-18-11-16(1-2-17(18)14-30-20)21-15-27-7-8-29-21/h1-2,7-8,11-12,14-15,19,28H,3-6,9-10,13H2
InChIKeySQSZLCCWUWXGQV-UHFFFAOYSA-N
XLogP3.77
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone
CID 161114502
1-(4-morpholin-4-ylpiperidin-1-yl)-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone
CID 158885542
N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine
CID 142575437
1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
CID 138606157
1-(2-fluoroethyl)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-4-carboxamide
CID 138586292
(3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide
CID 138606067
N-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxamide
CID 138604899
6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine
CID 142562972
1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
CID 138606043
(5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580269
(1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580217
2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone
CID 153003597

Frequently Asked Questions

What is the IUPAC name of 2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone (CID 160910766) is 2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone is O=C(Cc1cc2cc(-c3cnccn3)ccc2cn1)N1CCC(NCCC(F)(F)F)CC1.
What is the InChIKey of 2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone?
The InChIKey is SQSZLCCWUWXGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c24-23(25,26)5-6-28-19-3-9-31(10-4-19)22(32)13-20-12-18-11-16(1-2-17(18)14-30-20)21-15-27-7-8-29-21/h1-2,7-8,11-12,14-15,19,28H,3-6,9-10,13H2.
What are the key properties of 2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone?
2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone has a molecular weight of 443.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 160910766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).