ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate

C30H42F2N4O7 — CID 171079126

IUPACethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn(C(C)=O)n2)C(=O)NN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H42F2N4O7/c1-9-41-25(38)20(2)17-22-11-10-12-23(18-22)29(7,26(39)34-35(8)27(40)43-28(4,5)6)14-15-30(31,32)19-42-24-13-16-36(33-24)21(3)37/h10-13,16,18,20H,9,14-15,17,19H2,1-8H3,(H,34,39)
InChIKeyDWYHMDTVIQQMPF-UHFFFAOYSA-N
MW608.68 g/mol
LogP4.94
Rot. Bonds12

About ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate

ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate (PubChem CID 171079126) has the molecular formula C30H42F2N4O7 and a molecular weight of 608.68 g/mol. Its IUPAC name is ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate
PubChem CID171079126
Molecular FormulaC30H42F2N4O7
Molecular Weight608.68 g/mol
Exact Mass608.30
IUPAC Nameethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn(C(C)=O)n2)C(=O)NN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H42F2N4O7/c1-9-41-25(38)20(2)17-22-11-10-12-23(18-22)29(7,26(39)34-35(8)27(40)43-28(4,5)6)14-15-30(31,32)19-42-24-13-16-36(33-24)21(3)37/h10-13,16,18,20H,9,14-15,17,19H2,1-8H3,(H,34,39)
InChIKeyDWYHMDTVIQQMPF-UHFFFAOYSA-N
XLogP4.94
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.68
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate (CID 171079126) is ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn(C(C)=O)n2)C(=O)NN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is DWYHMDTVIQQMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N4O7/c1-9-41-25(38)20(2)17-22-11-10-12-23(18-22)29(7,26(39)34-35(8)27(40)43-28(4,5)6)14-15-30(31,32)19-42-24-13-16-36(33-24)21(3)37/h10-13,16,18,20H,9,14-15,17,19H2,1-8H3,(H,34,39).
What are the key properties of ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate?
ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 608.68 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 171079126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).