6-[4-(4-fluorophenoxy)phenyl]-4-[N-(2-isocyanoethyl)anilino]pyridine-2-carboxamide

C27H21FN4O2 — CID 123477277

IUPAC6-[4-(4-fluorophenoxy)phenyl]-4-[N-(2-isocyanoethyl)anilino]pyridine-2-carboxamide
SMILES[C-]#[N+]CCN(c1ccccc1)c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C27H21FN4O2/c1-30-15-16-32(21-5-3-2-4-6-21)22-17-25(31-26(18-22)27(29)33)19-7-11-23(12-8-19)34-24-13-9-20(28)10-14-24/h2-14,17-18H,15-16H2,(H2,29,33)
InChIKeyPNUYHQCOJAMPOD-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.84
Rot. Bonds8

About 6-[4-(4-fluorophenoxy)phenyl]-4-[N-(2-isocyanoethyl)anilino]pyridine-2-carboxamide

6-[4-(4-fluorophenoxy)phenyl]-4-[N-(2-isocyanoethyl)anilino]pyridine-2-carboxamide (PubChem CID 123477277) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 6-[4-(4-fluorophenoxy)phenyl]-4-[N-(2-isocyanoethyl)anilino]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-(4-fluorophenoxy)phenyl]-4-[N-(2-isocyanoethyl)anilino]pyridine-2-carboxamide
PubChem CID123477277
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name6-[4-(4-fluorophenoxy)phenyl]-4-[N-(2-isocyanoethyl)anilino]pyridine-2-carboxamide
SMILES[C-]#[N+]CCN(c1ccccc1)c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C27H21FN4O2/c1-30-15-16-32(21-5-3-2-4-6-21)22-17-25(31-26(18-22)27(29)33)19-7-11-23(12-8-19)34-24-13-9-20(28)10-14-24/h2-14,17-18H,15-16H2,(H2,29,33)
InChIKeyPNUYHQCOJAMPOD-UHFFFAOYSA-N
XLogP5.84
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-fluorophenoxy)phenyl]-4-[N-(2-isocyanoethyl)anilino]pyridine-2-carboxamide?
The IUPAC name of 6-[4-(4-fluorophenoxy)phenyl]-4-[N-(2-isocyanoethyl)anilino]pyridine-2-carboxamide (CID 123477277) is 6-[4-(4-fluorophenoxy)phenyl]-4-[N-(2-isocyanoethyl)anilino]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-(4-fluorophenoxy)phenyl]-4-[N-(2-isocyanoethyl)anilino]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-(4-fluorophenoxy)phenyl]-4-[N-(2-isocyanoethyl)anilino]pyridine-2-carboxamide is [C-]#[N+]CCN(c1ccccc1)c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)c1.
What is the InChIKey of 6-[4-(4-fluorophenoxy)phenyl]-4-[N-(2-isocyanoethyl)anilino]pyridine-2-carboxamide?
The InChIKey is PNUYHQCOJAMPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-30-15-16-32(21-5-3-2-4-6-21)22-17-25(31-26(18-22)27(29)33)19-7-11-23(12-8-19)34-24-13-9-20(28)10-14-24/h2-14,17-18H,15-16H2,(H2,29,33).
What are the key properties of 6-[4-(4-fluorophenoxy)phenyl]-4-[N-(2-isocyanoethyl)anilino]pyridine-2-carboxamide?
6-[4-(4-fluorophenoxy)phenyl]-4-[N-(2-isocyanoethyl)anilino]pyridine-2-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-fluorophenoxy)phenyl]-4-[N-(2-isocyanoethyl)anilino]pyridine-2-carboxamide is sourced from PubChem (CID 123477277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).