2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide

C24H19ClFN3O3 — CID 5063502

IUPAC2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C24H19ClFN3O3/c1-13-3-5-16(6-4-13)28-23(31)19-10-18-15(12-30)11-27-14(2)22(18)32-24(19)29-17-7-8-21(26)20(25)9-17/h3-11,30H,12H2,1-2H3,(H,28,31)/b29-24-
InChIKeyHVRBUHIOXPCDGQ-OLFWJLLRSA-N
MW451.89 g/mol
LogP5.21
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide

2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide (PubChem CID 5063502) has the molecular formula C24H19ClFN3O3 and a molecular weight of 451.89 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
PubChem CID5063502
Molecular FormulaC24H19ClFN3O3
Molecular Weight451.89 g/mol
Exact Mass451.11
IUPAC Name2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C24H19ClFN3O3/c1-13-3-5-16(6-4-13)28-23(31)19-10-18-15(12-30)11-27-14(2)22(18)32-24(19)29-17-7-8-21(26)20(25)9-17/h3-11,30H,12H2,1-2H3,(H,28,31)/b29-24-
InChIKeyHVRBUHIOXPCDGQ-OLFWJLLRSA-N
XLogP5.21
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.89
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide (CID 5063502) is 2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide is Cc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide?
The InChIKey is HVRBUHIOXPCDGQ-OLFWJLLRSA-N. The full InChI is InChI=1S/C24H19ClFN3O3/c1-13-3-5-16(6-4-13)28-23(31)19-10-18-15(12-30)11-27-14(2)22(18)32-24(19)29-17-7-8-21(26)20(25)9-17/h3-11,30H,12H2,1-2H3,(H,28,31)/b29-24-.
What are the key properties of 2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide?
2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide has a molecular weight of 451.89 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 5063502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).