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

C23H29FN4O3 — CID 146243073

IUPACmethyl 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)c[nH]c2=O)CC1
InChIInChI=1S/C23H29FN4O3/c1-31-23(30)16-8-11-28(12-9-16)21-22(29)26-14-18(27-21)3-2-10-25-20-13-19(20)15-4-6-17(24)7-5-15/h4-7,14,16,19-20,25H,2-3,8-13H2,1H3,(H,26,29)/t19-,20+/m0/s1
InChIKeyZJRNBOTZBNCADX-VQTJNVASSA-N
MW428.51 g/mol
LogP2.38
Rot. Bonds8

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

methyl 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylate (PubChem CID 146243073) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylate
PubChem CID146243073
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Namemethyl 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)c[nH]c2=O)CC1
InChIInChI=1S/C23H29FN4O3/c1-31-23(30)16-8-11-28(12-9-16)21-22(29)26-14-18(27-21)3-2-10-25-20-13-19(20)15-4-6-17(24)7-5-15/h4-7,14,16,19-20,25H,2-3,8-13H2,1H3,(H,26,29)/t19-,20+/m0/s1
InChIKeyZJRNBOTZBNCADX-VQTJNVASSA-N
XLogP2.38
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylate (CID 146243073) is methyl 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)c[nH]c2=O)CC1.
What is the InChIKey of methyl 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylate?
The InChIKey is ZJRNBOTZBNCADX-VQTJNVASSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-31-23(30)16-8-11-28(12-9-16)21-22(29)26-14-18(27-21)3-2-10-25-20-13-19(20)15-4-6-17(24)7-5-15/h4-7,14,16,19-20,25H,2-3,8-13H2,1H3,(H,26,29)/t19-,20+/m0/s1.
What are the key properties of methyl 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylate?
methyl 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-1H-pyrazin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 146243073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).