1-[[(4E)-4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methyl]azetidine-3-carboxylic acid

C27H30F3N3O4 — CID 11752677

IUPAC1-[[(4E)-4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(n2)OCC/C3=N\OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)C1
InChIInChI=1S/C27H30F3N3O4/c28-27(29,30)23-12-17(6-8-21(23)18-4-2-1-3-5-18)16-37-32-24-10-11-36-25-22(24)9-7-20(31-25)15-33-13-19(14-33)26(34)35/h6-9,12,18-19H,1-5,10-11,13-16H2,(H,34,35)/b32-24+
InChIKeyZYMIRLYHFCDNDG-FEZSWGLMSA-N
MW517.55 g/mol
LogP5.37
Rot. Bonds7

About 1-[[(4E)-4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methyl]azetidine-3-carboxylic acid

1-[[(4E)-4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 11752677) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 1-[[(4E)-4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(4E)-4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID11752677
Molecular FormulaC27H30F3N3O4
Molecular Weight517.55 g/mol
Exact Mass517.22
IUPAC Name1-[[(4E)-4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(n2)OCC/C3=N\OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)C1
InChIInChI=1S/C27H30F3N3O4/c28-27(29,30)23-12-17(6-8-21(23)18-4-2-1-3-5-18)16-37-32-24-10-11-36-25-22(24)9-7-20(31-25)15-33-13-19(14-33)26(34)35/h6-9,12,18-19H,1-5,10-11,13-16H2,(H,34,35)/b32-24+
InChIKeyZYMIRLYHFCDNDG-FEZSWGLMSA-N
XLogP5.37
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4E)-4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[(4E)-4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methyl]azetidine-3-carboxylic acid (CID 11752677) is 1-[[(4E)-4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(4E)-4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[(4E)-4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc3c(n2)OCC/C3=N\OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[[(4E)-4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ZYMIRLYHFCDNDG-FEZSWGLMSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c28-27(29,30)23-12-17(6-8-21(23)18-4-2-1-3-5-18)16-37-32-24-10-11-36-25-22(24)9-7-20(31-25)15-33-13-19(14-33)26(34)35/h6-9,12,18-19H,1-5,10-11,13-16H2,(H,34,35)/b32-24+.
What are the key properties of 1-[[(4E)-4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[(4E)-4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 517.55 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4E)-4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11752677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).