2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide

C14H13FN4O3 — CID 78862249

IUPAC2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide
SMILESCc1ccc(CNc2ncc([N+](=O)[O-])cc2C(N)=O)cc1F
InChIInChI=1S/C14H13FN4O3/c1-8-2-3-9(4-12(8)15)6-17-14-11(13(16)20)5-10(7-18-14)19(21)22/h2-5,7H,6H2,1H3,(H2,16,20)(H,17,18)
InChIKeyPHCNQWCIQUOYNG-UHFFFAOYSA-N
MW304.28 g/mol
LogP2.15
Rot. Bonds5

About 2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide

2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide (PubChem CID 78862249) has the molecular formula C14H13FN4O3 and a molecular weight of 304.28 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide
PubChem CID78862249
Molecular FormulaC14H13FN4O3
Molecular Weight304.28 g/mol
Exact Mass304.10
IUPAC Name2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide
SMILESCc1ccc(CNc2ncc([N+](=O)[O-])cc2C(N)=O)cc1F
InChIInChI=1S/C14H13FN4O3/c1-8-2-3-9(4-12(8)15)6-17-14-11(13(16)20)5-10(7-18-14)19(21)22/h2-5,7H,6H2,1H3,(H2,16,20)(H,17,18)
InChIKeyPHCNQWCIQUOYNG-UHFFFAOYSA-N
XLogP2.15
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 52.15
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

5-nitro-2-[2-(propan-2-ylamino)ethylamino]pyridine-3-carboxamide
CID 55100789
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitropyridine-3-carboxamide
CID 133275354
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
2-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroaniline
CID 63645538
2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methylamino]-5-nitropyridine-3-carboxamide
CID 133296638
2-[[2-methyl-3-(methylamino)propyl]amino]-5-nitropyridine-3-carboxamide
CID 115303189
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335
N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 133474672
1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone
CID 18125409
2-[[(3-carbamoyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 65226388
2-chloro-5-[(3-fluoro-4-methylphenyl)methylamino]benzamide
CID 63646371
N-[(3-fluoro-4-methylphenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 41161682

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide (CID 78862249) is 2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide is Cc1ccc(CNc2ncc([N+](=O)[O-])cc2C(N)=O)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide?
The InChIKey is PHCNQWCIQUOYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O3/c1-8-2-3-9(4-12(8)15)6-17-14-11(13(16)20)5-10(7-18-14)19(21)22/h2-5,7H,6H2,1H3,(H2,16,20)(H,17,18).
What are the key properties of 2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide?
2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide has a molecular weight of 304.28 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 78862249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).