4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide

C24H27FN4O3 — CID 58146310

IUPAC4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide
SMILESNC(=O)c1cnc(CCc2ccccc2)c([N+](=O)[O-])c1NC1C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C24H27FN4O3/c25-24-10-15-8-16(11-24)20(17(9-15)12-24)28-21-18(23(26)30)13-27-19(22(21)29(31)32)7-6-14-4-2-1-3-5-14/h1-5,13,15-17,20H,6-12H2,(H2,26,30)(H,27,28)
InChIKeyGQOUCRBTONAQDC-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.20
Rot. Bonds7

About 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide

4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide (PubChem CID 58146310) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide
PubChem CID58146310
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide
SMILESNC(=O)c1cnc(CCc2ccccc2)c([N+](=O)[O-])c1NC1C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C24H27FN4O3/c25-24-10-15-8-16(11-24)20(17(9-15)12-24)28-21-18(23(26)30)13-27-19(22(21)29(31)32)7-6-14-4-2-1-3-5-14/h1-5,13,15-17,20H,6-12H2,(H2,26,30)(H,27,28)
InChIKeyGQOUCRBTONAQDC-UHFFFAOYSA-N
XLogP4.20
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide?
The IUPAC name of 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide (CID 58146310) is 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide is NC(=O)c1cnc(CCc2ccccc2)c([N+](=O)[O-])c1NC1C2CC3CC1CC(F)(C3)C2.
What is the InChIKey of 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide?
The InChIKey is GQOUCRBTONAQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c25-24-10-15-8-16(11-24)20(17(9-15)12-24)28-21-18(23(26)30)13-27-19(22(21)29(31)32)7-6-14-4-2-1-3-5-14/h1-5,13,15-17,20H,6-12H2,(H2,26,30)(H,27,28).
What are the key properties of 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide?
4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide has a molecular weight of 438.50 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 58146310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).