5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

C26H26N4O4 — CID 123730016

IUPAC5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
SMILESCC=CC(=O)N1CCC(Nc2cnc(Oc3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2)C1
InChIInChI=1S/C26H26N4O4/c1-2-6-24(31)30-14-13-18(17-30)29-19-15-23(25(27)32)26(28-16-19)34-22-11-9-21(10-12-22)33-20-7-4-3-5-8-20/h2-12,15-16,18,29H,13-14,17H2,1H3,(H2,27,32)
InChIKeyXRKWFMOSNLGTKD-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.35
Rot. Bonds8

About 5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide (PubChem CID 123730016) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
PubChem CID123730016
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
SMILESCC=CC(=O)N1CCC(Nc2cnc(Oc3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2)C1
InChIInChI=1S/C26H26N4O4/c1-2-6-24(31)30-14-13-18(17-30)29-19-15-23(25(27)32)26(28-16-19)34-22-11-9-21(10-12-22)33-20-7-4-3-5-8-20/h2-12,15-16,18,29H,13-14,17H2,1H3,(H2,27,32)
InChIKeyXRKWFMOSNLGTKD-UHFFFAOYSA-N
XLogP4.35
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 123449393
2-(4-phenoxyphenoxy)-5-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
CID 146929608
5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide
CID 123773558
2-(4-phenoxyphenoxy)-5-[(3R)-1-propanoylpiperidin-3-yl]pyridine-3-carboxamide
CID 156613436
4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide
CID 118038190
(E)-1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092905
methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 118043269
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-en-1-one
CID 71093012
(Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 98499166
5-[(1-cyanopyrrolidin-3-yl)methyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 146879106
1-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 134282907
1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one
CID 167131439

Frequently Asked Questions

What is the IUPAC name of 5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?
The IUPAC name of 5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide (CID 123730016) is 5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide is CC=CC(=O)N1CCC(Nc2cnc(Oc3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2)C1.
What is the InChIKey of 5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?
The InChIKey is XRKWFMOSNLGTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-2-6-24(31)30-14-13-18(17-30)29-19-15-23(25(27)32)26(28-16-19)34-22-11-9-21(10-12-22)33-20-7-4-3-5-8-20/h2-12,15-16,18,29H,13-14,17H2,1H3,(H2,27,32).
What are the key properties of 5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?
5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 123730016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).