methyl 1-[[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]methyl]cyclopropane-1-carboxylate

C30H40F2N4O7 — CID 176852505

IUPACmethyl 1-[[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]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C(C)(CCC(F)(F)COc3ccn(C(C)=O)n3)C(=O)NN(C)C(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C30H40F2N4O7/c1-20(37)36-16-11-23(33-36)42-19-30(31,32)15-12-28(5,24(38)34-35(6)26(40)43-27(2,3)4)22-10-8-9-21(17-22)18-29(13-14-29)25(39)41-7/h8-11,16-17H,12-15,18-19H2,1-7H3,(H,34,38)
InChIKeyAXBIUIOTOTYLQV-UHFFFAOYSA-N
MW606.67 g/mol
LogP4.69
Rot. Bonds11

About methyl 1-[[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]methyl]cyclopropane-1-carboxylate

methyl 1-[[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]methyl]cyclopropane-1-carboxylate (PubChem CID 176852505) has the molecular formula C30H40F2N4O7 and a molecular weight of 606.67 g/mol. Its IUPAC name is methyl 1-[[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]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[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]methyl]cyclopropane-1-carboxylate
PubChem CID176852505
Molecular FormulaC30H40F2N4O7
Molecular Weight606.67 g/mol
Exact Mass606.29
IUPAC Namemethyl 1-[[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]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C(C)(CCC(F)(F)COc3ccn(C(C)=O)n3)C(=O)NN(C)C(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C30H40F2N4O7/c1-20(37)36-16-11-23(33-36)42-19-30(31,32)15-12-28(5,24(38)34-35(6)26(40)43-27(2,3)4)22-10-8-9-21(17-22)18-29(13-14-29)25(39)41-7/h8-11,16-17H,12-15,18-19H2,1-7H3,(H,34,38)
InChIKeyAXBIUIOTOTYLQV-UHFFFAOYSA-N
XLogP4.69
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.67
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 1-[[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]methyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[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]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[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]methyl]cyclopropane-1-carboxylate (CID 176852505) is methyl 1-[[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]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[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]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[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]methyl]cyclopropane-1-carboxylate is COC(=O)C1(Cc2cccc(C(C)(CCC(F)(F)COc3ccn(C(C)=O)n3)C(=O)NN(C)C(=O)OC(C)(C)C)c2)CC1.
What is the InChIKey of methyl 1-[[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]methyl]cyclopropane-1-carboxylate?
The InChIKey is AXBIUIOTOTYLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N4O7/c1-20(37)36-16-11-23(33-36)42-19-30(31,32)15-12-28(5,24(38)34-35(6)26(40)43-27(2,3)4)22-10-8-9-21(17-22)18-29(13-14-29)25(39)41-7/h8-11,16-17H,12-15,18-19H2,1-7H3,(H,34,38).
What are the key properties of methyl 1-[[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]methyl]cyclopropane-1-carboxylate?
methyl 1-[[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]methyl]cyclopropane-1-carboxylate has a molecular weight of 606.67 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[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]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 176852505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).