2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide

C26H25N3O4 — CID 118038357

IUPAC2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide
SMILESC=CC(=O)N1CCC(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccc(C)cc4)cc3)n2)C1
InChIInChI=1S/C26H25N3O4/c1-3-24(30)29-15-14-18(16-29)23-13-12-22(25(27)31)26(28-23)33-21-10-8-20(9-11-21)32-19-6-4-17(2)5-7-19/h3-13,18H,1,14-16H2,2H3,(H2,27,31)
InChIKeyIWXLDOKYGZRFFK-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.58
Rot. Bonds7

About 2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide

2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide (PubChem CID 118038357) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide
PubChem CID118038357
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide
SMILESC=CC(=O)N1CCC(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccc(C)cc4)cc3)n2)C1
InChIInChI=1S/C26H25N3O4/c1-3-24(30)29-15-14-18(16-29)23-13-12-22(25(27)31)26(28-23)33-21-10-8-20(9-11-21)32-19-6-4-17(2)5-7-19/h3-13,18H,1,14-16H2,2H3,(H2,27,31)
InChIKeyIWXLDOKYGZRFFK-UHFFFAOYSA-N
XLogP4.58
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide
CID 118038190
6-(3-methoxy-1-prop-2-enoylpiperidin-4-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 170639729
tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate
CID 118043220
1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 123985802
2-(4-phenoxyphenoxy)-5-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
CID 146929608
1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130294679
2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide
CID 138722523
1-[3-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155310210
methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 160625479
2,3-dimethyl-4-(1-prop-2-enoylpyrrolidin-3-yl)-1H-indole-7-carboxamide
CID 121293914
1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167082927
1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one
CID 170199428

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide?
The IUPAC name of 2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide (CID 118038357) is 2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide is C=CC(=O)N1CCC(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccc(C)cc4)cc3)n2)C1.
What is the InChIKey of 2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide?
The InChIKey is IWXLDOKYGZRFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-3-24(30)29-15-14-18(16-29)23-13-12-22(25(27)31)26(28-23)33-21-10-8-20(9-11-21)32-19-6-4-17(2)5-7-19/h3-13,18H,1,14-16H2,2H3,(H2,27,31).
What are the key properties of 2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide?
2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118038357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).