1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone

C27H37F2N5O — CID 89209596

IUPAC1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone
SMILESC=C/N=C(/C1=C(N)CCC1C)N1CCN(C(=O)C(c2ccc(F)c(F)c2)[C@@H]2CCC(C)(C)N2)CC1
InChIInChI=1S/C27H37F2N5O/c1-5-31-25(23-17(2)6-9-21(23)30)33-12-14-34(15-13-33)26(35)24(22-10-11-27(3,4)32-22)18-7-8-19(28)20(29)16-18/h5,7-8,16-17,22,24,32H,1,6,9-15,30H2,2-4H3/b31-25-/t17?,22-,24?/m0/s1
InChIKeyXPZVINGUYKAHCH-CKFTVQROSA-N
MW485.62 g/mol
LogP3.91
Rot. Bonds5

About 1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone

1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone (PubChem CID 89209596) has the molecular formula C27H37F2N5O and a molecular weight of 485.62 g/mol. Its IUPAC name is 1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone
PubChem CID89209596
Molecular FormulaC27H37F2N5O
Molecular Weight485.62 g/mol
Exact Mass485.30
IUPAC Name1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone
SMILESC=C/N=C(/C1=C(N)CCC1C)N1CCN(C(=O)C(c2ccc(F)c(F)c2)[C@@H]2CCC(C)(C)N2)CC1
InChIInChI=1S/C27H37F2N5O/c1-5-31-25(23-17(2)6-9-21(23)30)33-12-14-34(15-13-33)26(35)24(22-10-11-27(3,4)32-22)18-7-8-19(28)20(29)16-18/h5,7-8,16-17,22,24,32H,1,6,9-15,30H2,2-4H3/b31-25-/t17?,22-,24?/m0/s1
InChIKeyXPZVINGUYKAHCH-CKFTVQROSA-N
XLogP3.91
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone (CID 89209596) is 1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone is C=C/N=C(/C1=C(N)CCC1C)N1CCN(C(=O)C(c2ccc(F)c(F)c2)[C@@H]2CCC(C)(C)N2)CC1.
What is the InChIKey of 1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone?
The InChIKey is XPZVINGUYKAHCH-CKFTVQROSA-N. The full InChI is InChI=1S/C27H37F2N5O/c1-5-31-25(23-17(2)6-9-21(23)30)33-12-14-34(15-13-33)26(35)24(22-10-11-27(3,4)32-22)18-7-8-19(28)20(29)16-18/h5,7-8,16-17,22,24,32H,1,6,9-15,30H2,2-4H3/b31-25-/t17?,22-,24?/m0/s1.
What are the key properties of 1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone?
1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone has a molecular weight of 485.62 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[C-(2-amino-5-methylcyclopenten-1-yl)-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(3,4-difluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 89209596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).