6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide

C26H24N4O3 — CID 145372173

IUPAC6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
SMILESCC#CC(=O)N1CCN(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C26H24N4O3/c1-2-6-24(31)30-17-15-29(16-18-30)23-14-13-22(26(27)32)25(28-23)19-9-11-21(12-10-19)33-20-7-4-3-5-8-20/h3-5,7-14H,15-18H2,1H3,(H2,27,32)
InChIKeyNHGIKMBBSUMGRZ-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.31
Rot. Bonds5

About 6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide

6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide (PubChem CID 145372173) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
PubChem CID145372173
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
SMILESCC#CC(=O)N1CCN(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C26H24N4O3/c1-2-6-24(31)30-17-15-29(16-18-30)23-14-13-22(26(27)32)25(28-23)19-9-11-21(12-10-19)33-20-7-4-3-5-8-20/h3-5,7-14H,15-18H2,1H3,(H2,27,32)
InChIKeyNHGIKMBBSUMGRZ-UHFFFAOYSA-N
XLogP3.31
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide
CID 144819269
6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide
CID 135301995
6-(3-methoxy-1-prop-2-enoylpiperidin-4-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 170639729
(4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate
CID 118038069
5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161201505
6-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 118043277
6-(3,3-dimethylpiperidin-4-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 170639757
1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 166968967
[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122334080
6-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 168871413
(4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone
CID 133408833
1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888936

Frequently Asked Questions

What is the IUPAC name of 6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of 6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide (CID 145372173) is 6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide is CC#CC(=O)N1CCN(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1.
What is the InChIKey of 6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide?
The InChIKey is NHGIKMBBSUMGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-2-6-24(31)30-17-15-29(16-18-30)23-14-13-22(26(27)32)25(28-23)19-9-11-21(12-10-19)33-20-7-4-3-5-8-20/h3-5,7-14H,15-18H2,1H3,(H2,27,32).
What are the key properties of 6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide?
6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 145372173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).