6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide

C23H19F3N4O2 — CID 162528123

IUPAC6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
SMILESC=C(C#N)CNc1c(OC)ccc2ccc(-c3cccc(C(=O)NCC(F)(F)F)n3)cc12
InChIInChI=1S/C23H19F3N4O2/c1-14(11-27)12-28-21-17-10-16(7-6-15(17)8-9-20(21)32-2)18-4-3-5-19(30-18)22(31)29-13-23(24,25)26/h3-10,28H,1,12-13H2,2H3,(H,29,31)
InChIKeyIMYDWXUXTYVXPR-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.69
Rot. Bonds7

About 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide

6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (PubChem CID 162528123) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
PubChem CID162528123
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
SMILESC=C(C#N)CNc1c(OC)ccc2ccc(-c3cccc(C(=O)NCC(F)(F)F)n3)cc12
InChIInChI=1S/C23H19F3N4O2/c1-14(11-27)12-28-21-17-10-16(7-6-15(17)8-9-20(21)32-2)18-4-3-5-19(30-18)22(31)29-13-23(24,25)26/h3-10,28H,1,12-13H2,2H3,(H,29,31)
InChIKeyIMYDWXUXTYVXPR-UHFFFAOYSA-N
XLogP4.69
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The IUPAC name of 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (CID 162528123) is 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is C=C(C#N)CNc1c(OC)ccc2ccc(-c3cccc(C(=O)NCC(F)(F)F)n3)cc12.
What is the InChIKey of 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The InChIKey is IMYDWXUXTYVXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-14(11-27)12-28-21-17-10-16(7-6-15(17)8-9-20(21)32-2)18-4-3-5-19(30-18)22(31)29-13-23(24,25)26/h3-10,28H,1,12-13H2,2H3,(H,29,31).
What are the key properties of 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide has a molecular weight of 440.43 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is sourced from PubChem (CID 162528123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).