1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide

C29H33F2N5O2 — CID 146243058

IUPAC1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C29H33F2N5O2/c30-22-7-3-19(4-8-22)17-36-18-24(34-28(29(36)38)35-14-11-21(12-15-35)27(32)37)2-1-13-33-26-16-25(26)20-5-9-23(31)10-6-20/h3-10,18,21,25-26,33H,1-2,11-17H2,(H2,32,37)/t25-,26+/m0/s1
InChIKeyZKEXJJIENLDBPF-IZZNHLLZSA-N
MW521.61 g/mol
LogP3.35
Rot. Bonds10

About 1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide

1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide (PubChem CID 146243058) has the molecular formula C29H33F2N5O2 and a molecular weight of 521.61 g/mol. Its IUPAC name is 1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide
PubChem CID146243058
Molecular FormulaC29H33F2N5O2
Molecular Weight521.61 g/mol
Exact Mass521.26
IUPAC Name1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C29H33F2N5O2/c30-22-7-3-19(4-8-22)17-36-18-24(34-28(29(36)38)35-14-11-21(12-15-35)27(32)37)2-1-13-33-26-16-25(26)20-5-9-23(31)10-6-20/h3-10,18,21,25-26,33H,1-2,11-17H2,(H2,32,37)/t25-,26+/m0/s1
InChIKeyZKEXJJIENLDBPF-IZZNHLLZSA-N
XLogP3.35
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 53.35
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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Related Compounds

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US11028066, Example 50
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2-{5-chloro-2-oxo-6-phenyl-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}-N-(piperidin-4-ylmethyl)acetamide
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CID 46981837
2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-3-yl]-N-(propan-2-yl)acetamide
CID 49674347
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CID 53031427
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CID 45501249
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CID 20641801
(2S)-N-[5-(4-fluoro-2-methylphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrazin-2-yl]-2-(methylamino)propanamide
CID 25108898
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CID 25108900

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide (CID 146243058) is 1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide is NC(=O)C1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(Cc3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide?
The InChIKey is ZKEXJJIENLDBPF-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H33F2N5O2/c30-22-7-3-19(4-8-22)17-36-18-24(34-28(29(36)38)35-14-11-21(12-15-35)27(32)37)2-1-13-33-26-16-25(26)20-5-9-23(31)10-6-20/h3-10,18,21,25-26,33H,1-2,11-17H2,(H2,32,37)/t25-,26+/m0/s1.
What are the key properties of 1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide?
1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 146243058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).