N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide

C23H17BrFN3O3 — CID 4139764

IUPACN-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
SMILESCc1ncc(CO)c2cc(C(=O)Nc3ccc(Br)cc3)/c(=N/c3ccc(F)cc3)oc12
InChIInChI=1S/C23H17BrFN3O3/c1-13-21-19(14(12-29)11-26-13)10-20(22(30)27-17-6-2-15(24)3-7-17)23(31-21)28-18-8-4-16(25)5-9-18/h2-11,29H,12H2,1H3,(H,27,30)/b28-23-
InChIKeyZCLUXWCVALPOBY-NFFVHWSESA-N
MW482.31 g/mol
LogP5.01
Rot. Bonds4

About N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide

N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide (PubChem CID 4139764) has the molecular formula C23H17BrFN3O3 and a molecular weight of 482.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
PubChem CID4139764
Molecular FormulaC23H17BrFN3O3
Molecular Weight482.31 g/mol
Exact Mass481.04
IUPAC NameN-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
SMILESCc1ncc(CO)c2cc(C(=O)Nc3ccc(Br)cc3)/c(=N/c3ccc(F)cc3)oc12
InChIInChI=1S/C23H17BrFN3O3/c1-13-21-19(14(12-29)11-26-13)10-20(22(30)27-17-6-2-15(24)3-7-17)23(31-21)28-18-8-4-16(25)5-9-18/h2-11,29H,12H2,1H3,(H,27,30)/b28-23-
InChIKeyZCLUXWCVALPOBY-NFFVHWSESA-N
XLogP5.01
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.31
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide (CID 4139764) is N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide is Cc1ncc(CO)c2cc(C(=O)Nc3ccc(Br)cc3)/c(=N/c3ccc(F)cc3)oc12.
What is the InChIKey of N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide?
The InChIKey is ZCLUXWCVALPOBY-NFFVHWSESA-N. The full InChI is InChI=1S/C23H17BrFN3O3/c1-13-21-19(14(12-29)11-26-13)10-20(22(30)27-17-6-2-15(24)3-7-17)23(31-21)28-18-8-4-16(25)5-9-18/h2-11,29H,12H2,1H3,(H,27,30)/b28-23-.
What are the key properties of N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide?
N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide has a molecular weight of 482.31 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 4139764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).