[2-(4-chlorophenyl)imino-3-[(3-fluorophenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-5-yl]methyl acetate

C25H19ClFN3O4 — CID 4691861

IUPAC[2-(4-chlorophenyl)imino-3-[(3-fluorophenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-5-yl]methyl acetate
SMILESCC(=O)OCc1cnc(C)c2o/c(=N\c3ccc(Cl)cc3)c(C(=O)Nc3cccc(F)c3)cc12
InChIInChI=1S/C25H19ClFN3O4/c1-14-23-21(16(12-28-14)13-33-15(2)31)11-22(24(32)29-20-5-3-4-18(27)10-20)25(34-23)30-19-8-6-17(26)7-9-19/h3-12H,13H2,1-2H3,(H,29,32)/b30-25-
InChIKeyXUVGJIIBTLRSMH-JVCXMKTPSA-N
MW479.90 g/mol
LogP5.48
Rot. Bonds5

About [2-(4-chlorophenyl)imino-3-[(3-fluorophenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-5-yl]methyl acetate

[2-(4-chlorophenyl)imino-3-[(3-fluorophenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-5-yl]methyl acetate (PubChem CID 4691861) has the molecular formula C25H19ClFN3O4 and a molecular weight of 479.90 g/mol. Its IUPAC name is [2-(4-chlorophenyl)imino-3-[(3-fluorophenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-5-yl]methyl acetate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)imino-3-[(3-fluorophenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-5-yl]methyl acetate
PubChem CID4691861
Molecular FormulaC25H19ClFN3O4
Molecular Weight479.90 g/mol
Exact Mass479.10
IUPAC Name[2-(4-chlorophenyl)imino-3-[(3-fluorophenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-5-yl]methyl acetate
SMILESCC(=O)OCc1cnc(C)c2o/c(=N\c3ccc(Cl)cc3)c(C(=O)Nc3cccc(F)c3)cc12
InChIInChI=1S/C25H19ClFN3O4/c1-14-23-21(16(12-28-14)13-33-15(2)31)11-22(24(32)29-20-5-3-4-18(27)10-20)25(34-23)30-19-8-6-17(26)7-9-19/h3-12H,13H2,1-2H3,(H,29,32)/b30-25-
InChIKeyXUVGJIIBTLRSMH-JVCXMKTPSA-N
XLogP5.48
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.90
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-chlorophenyl)imino-8-methyl-3-[(3-methylphenyl)carbamoyl]pyrano[2,3-c]pyridin-5-yl]methyl acetate
CID 4608915
2-(3-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(3-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
CID 3270511
2-(4-chlorophenyl)imino-5-(hydroxymethyl)-N-(4-methoxyphenyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 5218954
N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide
CID 53337890
[8-methyl-2-oxo-3-(phenylcarbamoyl)pyrano[2,3-c]pyridin-5-yl]methyl acetate
CID 46346279
2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
CID 5063502
N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 4139764
2-(4-carbamoylphenyl)imino-N-(3,5-dimethoxyphenyl)-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 15955914
2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methyl-N-[3-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridine-3-carboxamide
CID 4615110
methyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
CID 5077861
2-(3-carbamoylphenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
CID 4691863
N-(2-fluorophenyl)-5-(hydroxymethyl)-2-(2-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 5233830

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)imino-3-[(3-fluorophenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-5-yl]methyl acetate?
The IUPAC name of [2-(4-chlorophenyl)imino-3-[(3-fluorophenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-5-yl]methyl acetate (CID 4691861) is [2-(4-chlorophenyl)imino-3-[(3-fluorophenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-5-yl]methyl acetate.
What is the SMILES notation for [2-(4-chlorophenyl)imino-3-[(3-fluorophenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-5-yl]methyl acetate?
The canonical SMILES for [2-(4-chlorophenyl)imino-3-[(3-fluorophenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-5-yl]methyl acetate is CC(=O)OCc1cnc(C)c2o/c(=N\c3ccc(Cl)cc3)c(C(=O)Nc3cccc(F)c3)cc12.
What is the InChIKey of [2-(4-chlorophenyl)imino-3-[(3-fluorophenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-5-yl]methyl acetate?
The InChIKey is XUVGJIIBTLRSMH-JVCXMKTPSA-N. The full InChI is InChI=1S/C25H19ClFN3O4/c1-14-23-21(16(12-28-14)13-33-15(2)31)11-22(24(32)29-20-5-3-4-18(27)10-20)25(34-23)30-19-8-6-17(26)7-9-19/h3-12H,13H2,1-2H3,(H,29,32)/b30-25-.
What are the key properties of [2-(4-chlorophenyl)imino-3-[(3-fluorophenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-5-yl]methyl acetate?
[2-(4-chlorophenyl)imino-3-[(3-fluorophenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-5-yl]methyl acetate has a molecular weight of 479.90 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)imino-3-[(3-fluorophenyl)carbamoyl]-8-methylpyrano[2,3-c]pyridin-5-yl]methyl acetate is sourced from PubChem (CID 4691861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).