methyl (2R)-3-[3-[1-amino-5,5-difluoro-2-methyl-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate

C21H27F2N3O4 — CID 171079712

IUPACmethyl (2R)-3-[3-[1-amino-5,5-difluoro-2-methyl-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn[nH]2)C(N)=O)c1
InChIInChI=1S/C21H27F2N3O4/c1-14(18(27)29-3)11-15-5-4-6-16(12-15)20(2,19(24)28)8-9-21(22,23)13-30-17-7-10-25-26-17/h4-7,10,12,14H,8-9,11,13H2,1-3H3,(H2,24,28)(H,25,26)/t14-,20?/m1/s1
InChIKeyVUYPNDDGNGRUMX-QMRFKDRMSA-N
MW423.46 g/mol
LogP3.00
Rot. Bonds11

About methyl (2R)-3-[3-[1-amino-5,5-difluoro-2-methyl-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate

methyl (2R)-3-[3-[1-amino-5,5-difluoro-2-methyl-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate (PubChem CID 171079712) has the molecular formula C21H27F2N3O4 and a molecular weight of 423.46 g/mol. Its IUPAC name is methyl (2R)-3-[3-[1-amino-5,5-difluoro-2-methyl-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[3-[1-amino-5,5-difluoro-2-methyl-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate
PubChem CID171079712
Molecular FormulaC21H27F2N3O4
Molecular Weight423.46 g/mol
Exact Mass423.20
IUPAC Namemethyl (2R)-3-[3-[1-amino-5,5-difluoro-2-methyl-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn[nH]2)C(N)=O)c1
InChIInChI=1S/C21H27F2N3O4/c1-14(18(27)29-3)11-15-5-4-6-16(12-15)20(2,19(24)28)8-9-21(22,23)13-30-17-7-10-25-26-17/h4-7,10,12,14H,8-9,11,13H2,1-3H3,(H2,24,28)(H,25,26)/t14-,20?/m1/s1
InChIKeyVUYPNDDGNGRUMX-QMRFKDRMSA-N
XLogP3.00
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[3-[1-amino-5,5-difluoro-2-methyl-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[3-[1-amino-5,5-difluoro-2-methyl-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate (CID 171079712) is methyl (2R)-3-[3-[1-amino-5,5-difluoro-2-methyl-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[3-[1-amino-5,5-difluoro-2-methyl-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[3-[1-amino-5,5-difluoro-2-methyl-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate is COC(=O)[C@H](C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn[nH]2)C(N)=O)c1.
What is the InChIKey of methyl (2R)-3-[3-[1-amino-5,5-difluoro-2-methyl-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is VUYPNDDGNGRUMX-QMRFKDRMSA-N. The full InChI is InChI=1S/C21H27F2N3O4/c1-14(18(27)29-3)11-15-5-4-6-16(12-15)20(2,19(24)28)8-9-21(22,23)13-30-17-7-10-25-26-17/h4-7,10,12,14H,8-9,11,13H2,1-3H3,(H2,24,28)(H,25,26)/t14-,20?/m1/s1.
What are the key properties of methyl (2R)-3-[3-[1-amino-5,5-difluoro-2-methyl-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
methyl (2R)-3-[3-[1-amino-5,5-difluoro-2-methyl-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 423.46 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[3-[1-amino-5,5-difluoro-2-methyl-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 171079712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).