1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone

C20H20FN5O — CID 161114502

IUPAC1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone
SMILESN[C@H]1CCN(C(=O)Cc2cc3cc(-c4cnccn4)ccc3cn2)C[C@@H]1F
InChIInChI=1S/C20H20FN5O/c21-17-12-26(6-3-18(17)22)20(27)9-16-8-15-7-13(1-2-14(15)10-25-16)19-11-23-4-5-24-19/h1-2,4-5,7-8,10-11,17-18H,3,6,9,12,22H2/t17-,18-/m0/s1
InChIKeyUKDBUVNRTSAJDJ-ROUUACIJSA-N
MW365.41 g/mol
LogP2.13
Rot. Bonds3

About 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone

1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone (PubChem CID 161114502) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone
PubChem CID161114502
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone
SMILESN[C@H]1CCN(C(=O)Cc2cc3cc(-c4cnccn4)ccc3cn2)C[C@@H]1F
InChIInChI=1S/C20H20FN5O/c21-17-12-26(6-3-18(17)22)20(27)9-16-8-15-7-13(1-2-14(15)10-25-16)19-11-23-4-5-24-19/h1-2,4-5,7-8,10-11,17-18H,3,6,9,12,22H2/t17-,18-/m0/s1
InChIKeyUKDBUVNRTSAJDJ-ROUUACIJSA-N
XLogP2.13
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone with MolForge

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Related Compounds

1-(4-morpholin-4-ylpiperidin-1-yl)-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone
CID 158885542
2-(6-pyrazin-2-ylisoquinolin-3-yl)-1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethanone
CID 160910766
1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)-2,7-naphthyridin-3-yl]ethanone
CID 148771376
(3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide
CID 138606067
(3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138559085
1-(2-fluoroethyl)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-4-carboxamide
CID 138586292
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
2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone
CID 153003597
1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
CID 138606043
1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone
CID 147027857
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone
CID 147197229

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone?
The IUPAC name of 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone (CID 161114502) is 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone.
What is the SMILES notation for 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone?
The canonical SMILES for 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone is N[C@H]1CCN(C(=O)Cc2cc3cc(-c4cnccn4)ccc3cn2)C[C@@H]1F.
What is the InChIKey of 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone?
The InChIKey is UKDBUVNRTSAJDJ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20FN5O/c21-17-12-26(6-3-18(17)22)20(27)9-16-8-15-7-13(1-2-14(15)10-25-16)19-11-23-4-5-24-19/h1-2,4-5,7-8,10-11,17-18H,3,6,9,12,22H2/t17-,18-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone?
1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone has a molecular weight of 365.41 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone is sourced from PubChem (CID 161114502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).