(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 6-fluoropyridine-3-carboxylate

C19H12F2N4O4 — CID 175985123

IUPAC(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 6-fluoropyridine-3-carboxylate
SMILESNC(=O)c1cccc(N(OC(=O)c2ccc(F)nc2)C(=O)c2ccc(F)nc2)c1
InChIInChI=1S/C19H12F2N4O4/c20-15-6-4-12(9-23-15)18(27)25(14-3-1-2-11(8-14)17(22)26)29-19(28)13-5-7-16(21)24-10-13/h1-10H,(H2,22,26)
InChIKeyOIKSYNNAHPFMON-UHFFFAOYSA-N
MW398.33 g/mol
LogP2.27
Rot. Bonds4

About (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 6-fluoropyridine-3-carboxylate

(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 6-fluoropyridine-3-carboxylate (PubChem CID 175985123) has the molecular formula C19H12F2N4O4 and a molecular weight of 398.33 g/mol. Its IUPAC name is (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 6-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Name(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 6-fluoropyridine-3-carboxylate
PubChem CID175985123
Molecular FormulaC19H12F2N4O4
Molecular Weight398.33 g/mol
Exact Mass398.08
IUPAC Name(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 6-fluoropyridine-3-carboxylate
SMILESNC(=O)c1cccc(N(OC(=O)c2ccc(F)nc2)C(=O)c2ccc(F)nc2)c1
InChIInChI=1S/C19H12F2N4O4/c20-15-6-4-12(9-23-15)18(27)25(14-3-1-2-11(8-14)17(22)26)29-19(28)13-5-7-16(21)24-10-13/h1-10H,(H2,22,26)
InChIKeyOIKSYNNAHPFMON-UHFFFAOYSA-N
XLogP2.27
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 6-fluoropyridine-3-carboxylate?
The IUPAC name of (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 6-fluoropyridine-3-carboxylate (CID 175985123) is (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 6-fluoropyridine-3-carboxylate.
What is the SMILES notation for (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 6-fluoropyridine-3-carboxylate?
The canonical SMILES for (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 6-fluoropyridine-3-carboxylate is NC(=O)c1cccc(N(OC(=O)c2ccc(F)nc2)C(=O)c2ccc(F)nc2)c1.
What is the InChIKey of (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 6-fluoropyridine-3-carboxylate?
The InChIKey is OIKSYNNAHPFMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N4O4/c20-15-6-4-12(9-23-15)18(27)25(14-3-1-2-11(8-14)17(22)26)29-19(28)13-5-7-16(21)24-10-13/h1-10H,(H2,22,26).
What are the key properties of (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 6-fluoropyridine-3-carboxylate?
(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 6-fluoropyridine-3-carboxylate has a molecular weight of 398.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 6-fluoropyridine-3-carboxylate is sourced from PubChem (CID 175985123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).