3,5-difluoropyridine-4-carboxylic acid;methyl 3-(4-aminophenyl)-4-methylbenzoate;methyl 3-[4-[(3,5-difluoropyridine-4-carbonyl)amino]phenyl]-4-methylbenzoate

C42H34F4N4O7 — CID 159894898

About 3,5-difluoropyridine-4-carboxylic acid;methyl 3-(4-aminophenyl)-4-methylbenzoate;methyl 3-[4-[(3,5-difluoropyridine-4-carbonyl)amino]phenyl]-4-methylbenzoate

3,5-difluoropyridine-4-carboxylic acid;methyl 3-(4-aminophenyl)-4-methylbenzoate;methyl 3-[4-[(3,5-difluoropyridine-4-carbonyl)amino]phenyl]-4-methylbenzoate (PubChem CID 159894898) has the molecular formula C42H34F4N4O7 and a molecular weight of 782.75 g/mol. Its IUPAC name is 3,5-difluoropyridine-4-carboxylic acid;methyl 3-(4-aminophenyl)-4-methylbenzoate;methyl 3-[4-[(3,5-difluoropyridine-4-carbonyl)amino]phenyl]-4-methylbenzoate.

Molecular Properties

• Compound Name: 3,5-difluoropyridine-4-carboxylic acid;methyl 3-(4-aminophenyl)-4-methylbenzoate;methyl 3-[4-[(3,5-difluoropyridine-4-carbonyl)amino]phenyl]-4-methylbenzoate
• PubChem CID: 159894898
• Molecular Formula: C42H34F4N4O7
• Molecular Weight: 782.75 g/mol
• Exact Mass: 782.24
• IUPAC Name: 3,5-difluoropyridine-4-carboxylic acid;methyl 3-(4-aminophenyl)-4-methylbenzoate;methyl 3-[4-[(3,5-difluoropyridine-4-carbonyl)amino]phenyl]-4-methylbenzoate
• SMILES: COC(=O)c1ccc(C)c(-c2ccc(N)cc2)c1.COC(=O)c1ccc(C)c(-c2ccc(NC(=O)c3c(F)cncc3F)cc2)c1.O=C(O)c1c(F)cncc1F
• InChI: InChI=1S/C21H16F2N2O3.C15H15NO2.C6H3F2NO2/c1-12-3-4-14(21(27)28-2)9-16(12)13-5-7-15(8-6-13)25-20(26)19-17(22)10-24-11-18(19)23;1-10-3-4-12(15(17)18-2)9-14(10)11-5-7-13(16)8-6-11;7-3-1-9-2-4(8)5(3)6(10)11/h3-11H,1-2H3,(H,25,26);3-9H,16H2,1-2H3;1-2H,(H,10,11)
• InChIKey: NVFHZDRUEJMHHG-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 170.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.75
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoropyridine-4-carboxylic acid;methyl 3-(4-aminophenyl)-4-methylbenzoate;methyl 3-[4-[(3,5-difluoropyridine-4-carbonyl)amino]phenyl]-4-methylbenzoate?

The IUPAC name of 3,5-difluoropyridine-4-carboxylic acid;methyl 3-(4-aminophenyl)-4-methylbenzoate;methyl 3-[4-[(3,5-difluoropyridine-4-carbonyl)amino]phenyl]-4-methylbenzoate (CID 159894898) is 3,5-difluoropyridine-4-carboxylic acid;methyl 3-(4-aminophenyl)-4-methylbenzoate;methyl 3-[4-[(3,5-difluoropyridine-4-carbonyl)amino]phenyl]-4-methylbenzoate.

What is the SMILES notation for 3,5-difluoropyridine-4-carboxylic acid;methyl 3-(4-aminophenyl)-4-methylbenzoate;methyl 3-[4-[(3,5-difluoropyridine-4-carbonyl)amino]phenyl]-4-methylbenzoate?

The canonical SMILES for 3,5-difluoropyridine-4-carboxylic acid;methyl 3-(4-aminophenyl)-4-methylbenzoate;methyl 3-[4-[(3,5-difluoropyridine-4-carbonyl)amino]phenyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-c2ccc(N)cc2)c1.COC(=O)c1ccc(C)c(-c2ccc(NC(=O)c3c(F)cncc3F)cc2)c1.O=C(O)c1c(F)cncc1F.

What is the InChIKey of 3,5-difluoropyridine-4-carboxylic acid;methyl 3-(4-aminophenyl)-4-methylbenzoate;methyl 3-[4-[(3,5-difluoropyridine-4-carbonyl)amino]phenyl]-4-methylbenzoate?

The InChIKey is NVFHZDRUEJMHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3.C15H15NO2.C6H3F2NO2/c1-12-3-4-14(21(27)28-2)9-16(12)13-5-7-15(8-6-13)25-20(26)19-17(22)10-24-11-18(19)23;1-10-3-4-12(15(17)18-2)9-14(10)11-5-7-13(16)8-6-11;7-3-1-9-2-4(8)5(3)6(10)11/h3-11H,1-2H3,(H,25,26);3-9H,16H2,1-2H3;1-2H,(H,10,11).

What are the key properties of 3,5-difluoropyridine-4-carboxylic acid;methyl 3-(4-aminophenyl)-4-methylbenzoate;methyl 3-[4-[(3,5-difluoropyridine-4-carbonyl)amino]phenyl]-4-methylbenzoate?

3,5-difluoropyridine-4-carboxylic acid;methyl 3-(4-aminophenyl)-4-methylbenzoate;methyl 3-[4-[(3,5-difluoropyridine-4-carbonyl)amino]phenyl]-4-methylbenzoate has a molecular weight of 782.75 g/mol, XLogP of 8.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoropyridine-4-carboxylic acid;methyl 3-(4-aminophenyl)-4-methylbenzoate;methyl 3-[4-[(3,5-difluoropyridine-4-carbonyl)amino]phenyl]-4-methylbenzoate is sourced from PubChem (CID 159894898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).