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

C24H26FN3O4 — CID 58146838

IUPAC4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(CCc2ccccc2)c([N+](=O)[O-])c1NC1C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C24H26FN3O4/c25-24-10-15-8-16(11-24)20(17(9-15)12-24)27-21-18(23(29)30)13-26-19(22(21)28(31)32)7-6-14-4-2-1-3-5-14/h1-5,13,15-17,20H,6-12H2,(H,26,27)(H,29,30)
InChIKeyMNCXDVGCJSHEKM-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.80
Rot. Bonds7

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

4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylic acid (PubChem CID 58146838) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylic acid
PubChem CID58146838
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(CCc2ccccc2)c([N+](=O)[O-])c1NC1C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C24H26FN3O4/c25-24-10-15-8-16(11-24)20(17(9-15)12-24)27-21-18(23(29)30)13-26-19(22(21)28(31)32)7-6-14-4-2-1-3-5-14/h1-5,13,15-17,20H,6-12H2,(H,26,27)(H,29,30)
InChIKeyMNCXDVGCJSHEKM-UHFFFAOYSA-N
XLogP4.80
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.80
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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Related Compounds

6-(Benzylamino)-4-[(5-fluoro-2-adamantyl)amino]-5-nitropyridine-3-carboxylic acid
CID 57928376
4-[(5-Fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxamide
CID 58146310
4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylic acid
CID 58146946
3-Fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid
CID 63188312
2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid
CID 90902206
4-(1-Adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid
CID 122607176
2-Fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid
CID 107793424
5-Nitro-6-phenylpyridine-3-carboxylic acid
CID 54285965
4-(2-Adamantylamino)-6-amino-5-nitropyridine-3-carboxylic acid
CID 57928182
6-Amino-4-[(5-hydroxy-2-adamantyl)amino]-5-nitropyridine-3-carboxylic acid
CID 57928504
6-(Benzylamino)-4-[(5-hydroxy-2-adamantyl)amino]-5-nitropyridine-3-carboxylic acid
CID 57928593
6-(benzylamino)-4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-5-nitropyridine-3-carboxylic acid
CID 57928809

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylic acid?
The IUPAC name of 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylic acid (CID 58146838) is 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylic acid is O=C(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-carboxylic acid?
The InChIKey is MNCXDVGCJSHEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4/c25-24-10-15-8-16(11-24)20(17(9-15)12-24)27-21-18(23(29)30)13-26-19(22(21)28(31)32)7-6-14-4-2-1-3-5-14/h1-5,13,15-17,20H,6-12H2,(H,26,27)(H,29,30).
What are the key properties of 4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylic acid?
4-[(5-fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylic acid has a molecular weight of 439.49 g/mol, XLogP of 4.80, 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-carboxylic acid is sourced from PubChem (CID 58146838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).