methyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-1-amino-5,5-difluoro-2-methyl-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate

C24H29F2N3O5 — CID 171078787

IUPACmethyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-1-amino-5,5-difluoro-2-methyl-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C(C)(CCC(F)(F)COc3ccn(C(C)=O)n3)C(N)=O)c2)CC1
InChIInChI=1S/C24H29F2N3O5/c1-16(30)29-12-7-19(28-29)34-15-24(25,26)11-8-22(2,20(27)31)18-6-4-5-17(13-18)14-23(9-10-23)21(32)33-3/h4-7,12-13H,8-11,14-15H2,1-3H3,(H2,27,31)
InChIKeyIVJNZKATVJZCIH-UHFFFAOYSA-N
MW477.51 g/mol
LogP3.28
Rot. Bonds11

About methyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-1-amino-5,5-difluoro-2-methyl-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate

methyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-1-amino-5,5-difluoro-2-methyl-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 171078787) has the molecular formula C24H29F2N3O5 and a molecular weight of 477.51 g/mol. Its IUPAC name is methyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-1-amino-5,5-difluoro-2-methyl-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-1-amino-5,5-difluoro-2-methyl-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate
PubChem CID171078787
Molecular FormulaC24H29F2N3O5
Molecular Weight477.51 g/mol
Exact Mass477.21
IUPAC Namemethyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-1-amino-5,5-difluoro-2-methyl-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C(C)(CCC(F)(F)COc3ccn(C(C)=O)n3)C(N)=O)c2)CC1
InChIInChI=1S/C24H29F2N3O5/c1-16(30)29-12-7-19(28-29)34-15-24(25,26)11-8-22(2,20(27)31)18-6-4-5-17(13-18)14-23(9-10-23)21(32)33-3/h4-7,12-13H,8-11,14-15H2,1-3H3,(H2,27,31)
InChIKeyIVJNZKATVJZCIH-UHFFFAOYSA-N
XLogP3.28
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-1-amino-5,5-difluoro-2-methyl-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-1-amino-5,5-difluoro-2-methyl-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-1-amino-5,5-difluoro-2-methyl-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate (CID 171078787) is methyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-1-amino-5,5-difluoro-2-methyl-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-1-amino-5,5-difluoro-2-methyl-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-1-amino-5,5-difluoro-2-methyl-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(N)=O)c2)CC1.
What is the InChIKey of methyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-1-amino-5,5-difluoro-2-methyl-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate?
The InChIKey is IVJNZKATVJZCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O5/c1-16(30)29-12-7-19(28-29)34-15-24(25,26)11-8-22(2,20(27)31)18-6-4-5-17(13-18)14-23(9-10-23)21(32)33-3/h4-7,12-13H,8-11,14-15H2,1-3H3,(H2,27,31).
What are the key properties of methyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-1-amino-5,5-difluoro-2-methyl-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate?
methyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-1-amino-5,5-difluoro-2-methyl-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 477.51 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-1-amino-5,5-difluoro-2-methyl-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 171078787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).