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

C27H21FN4O2 — CID 66799502

IUPAC6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
SMILESN#CCCN(c1ccccc1)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(N)=O)n1
InChIInChI=1S/C27H21FN4O2/c28-21-9-13-24(14-10-21)34-23-11-7-19(8-12-23)20-17-25(27(30)33)31-26(18-20)32(16-4-15-29)22-5-2-1-3-6-22/h1-3,5-14,17-18H,4,16H2,(H2,30,33)
InChIKeyQPQTTZWPKKKEQN-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.83
Rot. Bonds8

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

6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide (PubChem CID 66799502) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
PubChem CID66799502
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
SMILESN#CCCN(c1ccccc1)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(N)=O)n1
InChIInChI=1S/C27H21FN4O2/c28-21-9-13-24(14-10-21)34-23-11-7-19(8-12-23)20-17-25(27(30)33)31-26(18-20)32(16-4-15-29)22-5-2-1-3-6-22/h1-3,5-14,17-18H,4,16H2,(H2,30,33)
InChIKeyQPQTTZWPKKKEQN-UHFFFAOYSA-N
XLogP5.83
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide (CID 66799502) is 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide is N#CCCN(c1ccccc1)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(N)=O)n1.
What is the InChIKey of 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The InChIKey is QPQTTZWPKKKEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c28-21-9-13-24(14-10-21)34-23-11-7-19(8-12-23)20-17-25(27(30)33)31-26(18-20)32(16-4-15-29)22-5-2-1-3-6-22/h1-3,5-14,17-18H,4,16H2,(H2,30,33).
What are the key properties of 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 66799502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).