5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one

C21H27FN4O — CID 146243011

IUPAC5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one
SMILESO=c1[nH]cc(CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)nc1N1CCCCC1
InChIInChI=1S/C21H27FN4O/c22-16-8-6-15(7-9-16)18-13-19(18)23-10-4-5-17-14-24-21(27)20(25-17)26-11-2-1-3-12-26/h6-9,14,18-19,23H,1-5,10-13H2,(H,24,27)/t18-,19+/m0/s1
InChIKeyLWKZYSUVIUNNER-RBUKOAKNSA-N
MW370.47 g/mol
LogP2.98
Rot. Bonds7

About 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one

5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one (PubChem CID 146243011) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one.

Molecular Properties

Compound Name5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one
PubChem CID146243011
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one
SMILESO=c1[nH]cc(CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)nc1N1CCCCC1
InChIInChI=1S/C21H27FN4O/c22-16-8-6-15(7-9-16)18-13-19(18)23-10-4-5-17-14-24-21(27)20(25-17)26-11-2-1-3-12-26/h6-9,14,18-19,23H,1-5,10-13H2,(H,24,27)/t18-,19+/m0/s1
InChIKeyLWKZYSUVIUNNER-RBUKOAKNSA-N
XLogP2.98
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(4-fluorophenethylamino)pyrazinone
CID 18671915
N-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
CID 10135437
N-((4R,5S)-2-Amino-4-methyl-1,4,5,6-tetrahydro-pyrimidin-5-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 44272594
N-(((trans)-4-aminocyclohexyl)methyl)-2-(6-methyl-2-oxo-3-(phenethylamino)pyrazin-1(2H)-yl)acetamide
CID 44406385
US11028066, Example 7
CID 118610144
3-[(1-benzylpiperidin-4-yl)amino]-1H-pyrazin-2-one
CID 59830278
N-cyclopropyl-2-[4-(4-fluorophenyl)piperidin-1-yl]acetamide
CID 16671889
N-cyclopropyl-2-[4-(2-fluorophenyl)piperidin-1-yl]acetamide
CID 126470625
3-Piperazin-1-yl-1-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-one
CID 10245675
3-Piperazin-1-yl-1-[3-(2,4,5-trifluorophenyl)propyl]pyrazin-2-one
CID 11725547
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(2-fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
CID 18671911
2-(3-amino-6-methyl-2-oxopyrazin-1-yl)-N-[1-(3-fluorophenyl)propyl]acetamide
CID 20641801

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one?
The IUPAC name of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one (CID 146243011) is 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one.
What is the SMILES notation for 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one?
The canonical SMILES for 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one is O=c1[nH]cc(CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)nc1N1CCCCC1.
What is the InChIKey of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one?
The InChIKey is LWKZYSUVIUNNER-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H27FN4O/c22-16-8-6-15(7-9-16)18-13-19(18)23-10-4-5-17-14-24-21(27)20(25-17)26-11-2-1-3-12-26/h6-9,14,18-19,23H,1-5,10-13H2,(H,24,27)/t18-,19+/m0/s1.
What are the key properties of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one?
5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one has a molecular weight of 370.47 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one is sourced from PubChem (CID 146243011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).