N-(4-fluorophenyl)-6-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butylsulfanyl]pyridine-3-carboxamide

C24H19FN4O5S — CID 46896370

IUPACN-(4-fluorophenyl)-6-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butylsulfanyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1
InChIInChI=1S/C24H19FN4O5S/c25-16-4-6-17(7-5-16)27-22(30)15-3-10-21(26-14-15)35-12-2-1-11-28-23(31)19-9-8-18(29(33)34)13-20(19)24(28)32/h3-10,13-14H,1-2,11-12H2,(H,27,30)
InChIKeyVWBRWJWWGMWGDV-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.55
Rot. Bonds9

About N-(4-fluorophenyl)-6-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butylsulfanyl]pyridine-3-carboxamide

N-(4-fluorophenyl)-6-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butylsulfanyl]pyridine-3-carboxamide (PubChem CID 46896370) has the molecular formula C24H19FN4O5S and a molecular weight of 494.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-6-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butylsulfanyl]pyridine-3-carboxamide
PubChem CID46896370
Molecular FormulaC24H19FN4O5S
Molecular Weight494.50 g/mol
Exact Mass494.11
IUPAC NameN-(4-fluorophenyl)-6-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butylsulfanyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1
InChIInChI=1S/C24H19FN4O5S/c25-16-4-6-17(7-5-16)27-22(30)15-3-10-21(26-14-15)35-12-2-1-11-28-23(31)19-9-8-18(29(33)34)13-20(19)24(28)32/h3-10,13-14H,1-2,11-12H2,(H,27,30)
InChIKeyVWBRWJWWGMWGDV-UHFFFAOYSA-N
XLogP4.55
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-6-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-6-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butylsulfanyl]pyridine-3-carboxamide (CID 46896370) is N-(4-fluorophenyl)-6-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-6-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-6-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butylsulfanyl]pyridine-3-carboxamide is O=C(Nc1ccc(F)cc1)c1ccc(SCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1.
What is the InChIKey of N-(4-fluorophenyl)-6-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butylsulfanyl]pyridine-3-carboxamide?
The InChIKey is VWBRWJWWGMWGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O5S/c25-16-4-6-17(7-5-16)27-22(30)15-3-10-21(26-14-15)35-12-2-1-11-28-23(31)19-9-8-18(29(33)34)13-20(19)24(28)32/h3-10,13-14H,1-2,11-12H2,(H,27,30).
What are the key properties of N-(4-fluorophenyl)-6-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butylsulfanyl]pyridine-3-carboxamide?
N-(4-fluorophenyl)-6-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butylsulfanyl]pyridine-3-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-6-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 46896370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).