1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylic acid

C22H27FN4O3 — CID 146242947

IUPAC1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)c[nH]c2=O)CC1
InChIInChI=1S/C22H27FN4O3/c23-16-5-3-14(4-6-16)18-12-19(18)24-9-1-2-17-13-25-21(28)20(26-17)27-10-7-15(8-11-27)22(29)30/h3-6,13,15,18-19,24H,1-2,7-12H2,(H,25,28)(H,29,30)/t18-,19+/m0/s1
InChIKeyLJDABMWDMCPDBI-RBUKOAKNSA-N
MW414.48 g/mol
LogP2.29
Rot. Bonds8

About 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylic acid

1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylic acid (PubChem CID 146242947) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylic acid
PubChem CID146242947
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)c[nH]c2=O)CC1
InChIInChI=1S/C22H27FN4O3/c23-16-5-3-14(4-6-16)18-12-19(18)24-9-1-2-17-13-25-21(28)20(26-17)27-10-7-15(8-11-27)22(29)30/h3-6,13,15,18-19,24H,1-2,7-12H2,(H,25,28)(H,29,30)/t18-,19+/m0/s1
InChIKeyLJDABMWDMCPDBI-RBUKOAKNSA-N
XLogP2.29
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one
CID 146242948
5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one
CID 146242955
5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-1H-pyrazin-2-one
CID 146242977
5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperazin-1-yl-1H-pyrazin-2-one
CID 146242990
5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-piperidin-1-yl-1H-pyrazin-2-one
CID 146243011
3-(azetidin-1-yl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-1H-pyrazin-2-one
CID 146243024
1-[4-[(4-Fluorophenyl)methyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperidine-4-carboxamide
CID 146243026
5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-morpholin-4-yl-1H-pyrazin-2-one
CID 146243042
1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide
CID 146243058
methyl 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylate
CID 146243073
5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-1H-pyrazin-2-one
CID 146243075
5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)-1H-pyrazin-2-one
CID 146243104

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylic acid (CID 146242947) is 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)c[nH]c2=O)CC1.
What is the InChIKey of 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylic acid?
The InChIKey is LJDABMWDMCPDBI-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H27FN4O3/c23-16-5-3-14(4-6-16)18-12-19(18)24-9-1-2-17-13-25-21(28)20(26-17)27-10-7-15(8-11-27)22(29)30/h3-6,13,15,18-19,24H,1-2,7-12H2,(H,25,28)(H,29,30)/t18-,19+/m0/s1.
What are the key properties of 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylic acid?
1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylic acid has a molecular weight of 414.48 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 146242947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).