[2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate

C24H25F2N7O4 — CID 129053620

IUPAC[2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate
SMILESCc1cc(-c2ccn(C)n2)ccc1C[C@H](N)C(=O)OCc1c(OC(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C24H25F2N7O4/c1-14-11-16(19-9-10-31(2)28-19)8-7-15(14)12-18(27)22(34)36-13-17-20(33-24(35)32(3)29-30-33)5-4-6-21(17)37-23(25)26/h4-11,18,23H,12-13,27H2,1-3H3/t18-/m0/s1
InChIKeyARZBOGOQRHJJTD-SFHVURJKSA-N
MW513.51 g/mol
LogP1.89
Rot. Bonds9

About [2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate

[2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate (PubChem CID 129053620) has the molecular formula C24H25F2N7O4 and a molecular weight of 513.51 g/mol. Its IUPAC name is [2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate.

Molecular Properties

Compound Name[2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate
PubChem CID129053620
Molecular FormulaC24H25F2N7O4
Molecular Weight513.51 g/mol
Exact Mass513.19
IUPAC Name[2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate
SMILESCc1cc(-c2ccn(C)n2)ccc1C[C@H](N)C(=O)OCc1c(OC(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C24H25F2N7O4/c1-14-11-16(19-9-10-31(2)28-19)8-7-15(14)12-18(27)22(34)36-13-17-20(33-24(35)32(3)29-30-33)5-4-6-21(17)37-23(25)26/h4-11,18,23H,12-13,27H2,1-3H3/t18-/m0/s1
InChIKeyARZBOGOQRHJJTD-SFHVURJKSA-N
XLogP1.89
TPSA132.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate?
The IUPAC name of [2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate (CID 129053620) is [2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate.
What is the SMILES notation for [2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate?
The canonical SMILES for [2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate is Cc1cc(-c2ccn(C)n2)ccc1C[C@H](N)C(=O)OCc1c(OC(F)F)cccc1-n1nnn(C)c1=O.
What is the InChIKey of [2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate?
The InChIKey is ARZBOGOQRHJJTD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25F2N7O4/c1-14-11-16(19-9-10-31(2)28-19)8-7-15(14)12-18(27)22(34)36-13-17-20(33-24(35)32(3)29-30-33)5-4-6-21(17)37-23(25)26/h4-11,18,23H,12-13,27H2,1-3H3/t18-/m0/s1.
What are the key properties of [2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate?
[2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate has a molecular weight of 513.51 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate is sourced from PubChem (CID 129053620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).