3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one

C21H22F2N2O — CID 24901493

IUPAC3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(CN)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C21H22F2N2O/c1-21(2,13-24)20(26)25-12-15(17-11-16(22)8-9-18(17)23)10-19(25)14-6-4-3-5-7-14/h3-11,19H,12-13,24H2,1-2H3/t19-/m0/s1
InChIKeyZPUWHZPEHISDSA-IBGZPJMESA-N
MW356.42 g/mol
LogP3.92
Rot. Bonds4

About 3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one

3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 24901493) has the molecular formula C21H22F2N2O and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID24901493
Molecular FormulaC21H22F2N2O
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(CN)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C21H22F2N2O/c1-21(2,13-24)20(26)25-12-15(17-11-16(22)8-9-18(17)23)10-19(25)14-6-4-3-5-7-14/h3-11,19H,12-13,24H2,1-2H3/t19-/m0/s1
InChIKeyZPUWHZPEHISDSA-IBGZPJMESA-N
XLogP3.92
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one (CID 24901493) is 3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(CN)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1.
What is the InChIKey of 3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ZPUWHZPEHISDSA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22F2N2O/c1-21(2,13-24)20(26)25-12-15(17-11-16(22)8-9-18(17)23)10-19(25)14-6-4-3-5-7-14/h3-11,19H,12-13,24H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one?
3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 356.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 24901493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).