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

C22H30F2N4O4 — CID 171078775

IUPACmethyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate
SMILESCNNC(=O)C(C)(CCC(F)(F)COc1ccn[nH]1)c1cccc(C[C@H](C)C(=O)OC)c1
InChIInChI=1S/C22H30F2N4O4/c1-15(19(29)31-4)12-16-6-5-7-17(13-16)21(2,20(30)28-25-3)9-10-22(23,24)14-32-18-8-11-26-27-18/h5-8,11,13,15,25H,9-10,12,14H2,1-4H3,(H,26,27)(H,28,30)/t15-,21?/m0/s1
InChIKeyPKFIPKXGYBJFCT-ZDGMYTEDSA-N
MW452.50 g/mol
LogP2.76
Rot. Bonds12

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

methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate (PubChem CID 171078775) has the molecular formula C22H30F2N4O4 and a molecular weight of 452.50 g/mol. Its IUPAC name is methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate
PubChem CID171078775
Molecular FormulaC22H30F2N4O4
Molecular Weight452.50 g/mol
Exact Mass452.22
IUPAC Namemethyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate
SMILESCNNC(=O)C(C)(CCC(F)(F)COc1ccn[nH]1)c1cccc(C[C@H](C)C(=O)OC)c1
InChIInChI=1S/C22H30F2N4O4/c1-15(19(29)31-4)12-16-6-5-7-17(13-16)21(2,20(30)28-25-3)9-10-22(23,24)14-32-18-8-11-26-27-18/h5-8,11,13,15,25H,9-10,12,14H2,1-4H3,(H,26,27)(H,28,30)/t15-,21?/m0/s1
InChIKeyPKFIPKXGYBJFCT-ZDGMYTEDSA-N
XLogP2.76
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate (CID 171078775) is methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate is CNNC(=O)C(C)(CCC(F)(F)COc1ccn[nH]1)c1cccc(C[C@H](C)C(=O)OC)c1.
What is the InChIKey of methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is PKFIPKXGYBJFCT-ZDGMYTEDSA-N. The full InChI is InChI=1S/C22H30F2N4O4/c1-15(19(29)31-4)12-16-6-5-7-17(13-16)21(2,20(30)28-25-3)9-10-22(23,24)14-32-18-8-11-26-27-18/h5-8,11,13,15,25H,9-10,12,14H2,1-4H3,(H,26,27)(H,28,30)/t15-,21?/m0/s1.
What are the key properties of methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 452.50 g/mol, XLogP of 2.76, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 171078775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).