[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(3-thiophen-2-ylpyrazol-1-yl)acetate

C28H30F2N4O2S — CID 140519248

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(3-thiophen-2-ylpyrazol-1-yl)acetate
SMILESCCc1cccc(CNC[C@@H](OC(=O)Cn2ccc(-c3cccs3)n2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C28H30F2N4O2S/c1-2-19-5-3-6-20(11-19)16-32-17-26(24(31)14-21-12-22(29)15-23(30)13-21)36-28(35)18-34-9-8-25(33-34)27-7-4-10-37-27/h3-13,15,24,26,32H,2,14,16-18,31H2,1H3/t24-,26+/m0/s1
InChIKeyPRIWNKLATYDTDX-AZGAKELHSA-N
MW524.64 g/mol
LogP4.72
Rot. Bonds12

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(3-thiophen-2-ylpyrazol-1-yl)acetate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(3-thiophen-2-ylpyrazol-1-yl)acetate (PubChem CID 140519248) has the molecular formula C28H30F2N4O2S and a molecular weight of 524.64 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(3-thiophen-2-ylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(3-thiophen-2-ylpyrazol-1-yl)acetate
PubChem CID140519248
Molecular FormulaC28H30F2N4O2S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(3-thiophen-2-ylpyrazol-1-yl)acetate
SMILESCCc1cccc(CNC[C@@H](OC(=O)Cn2ccc(-c3cccs3)n2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C28H30F2N4O2S/c1-2-19-5-3-6-20(11-19)16-32-17-26(24(31)14-21-12-22(29)15-23(30)13-21)36-28(35)18-34-9-8-25(33-34)27-7-4-10-37-27/h3-13,15,24,26,32H,2,14,16-18,31H2,1H3/t24-,26+/m0/s1
InChIKeyPRIWNKLATYDTDX-AZGAKELHSA-N
XLogP4.72
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(3-thiophen-2-ylpyrazol-1-yl)acetate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(3-thiophen-2-ylpyrazol-1-yl)acetate (CID 140519248) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(3-thiophen-2-ylpyrazol-1-yl)acetate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(3-thiophen-2-ylpyrazol-1-yl)acetate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(3-thiophen-2-ylpyrazol-1-yl)acetate is CCc1cccc(CNC[C@@H](OC(=O)Cn2ccc(-c3cccs3)n2)[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(3-thiophen-2-ylpyrazol-1-yl)acetate?
The InChIKey is PRIWNKLATYDTDX-AZGAKELHSA-N. The full InChI is InChI=1S/C28H30F2N4O2S/c1-2-19-5-3-6-20(11-19)16-32-17-26(24(31)14-21-12-22(29)15-23(30)13-21)36-28(35)18-34-9-8-25(33-34)27-7-4-10-37-27/h3-13,15,24,26,32H,2,14,16-18,31H2,1H3/t24-,26+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(3-thiophen-2-ylpyrazol-1-yl)acetate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(3-thiophen-2-ylpyrazol-1-yl)acetate has a molecular weight of 524.64 g/mol, XLogP of 4.72, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(3-thiophen-2-ylpyrazol-1-yl)acetate is sourced from PubChem (CID 140519248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).