2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide

C26H26F2N4O3 — CID 162566269

IUPAC2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide
SMILESC=C(C)C(F)(F)COc1ncc(CNC(=O)c2ccnc(NC(C)=O)c2)cc1-c1ccccc1C
InChIInChI=1S/C26H26F2N4O3/c1-16(2)26(27,28)15-35-25-22(21-8-6-5-7-17(21)3)11-19(14-31-25)13-30-24(34)20-9-10-29-23(12-20)32-18(4)33/h5-12,14H,1,13,15H2,2-4H3,(H,30,34)(H,29,32,33)
InChIKeyIKEMZXIDKFVRGS-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.93
Rot. Bonds9

About 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide

2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide (PubChem CID 162566269) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide
PubChem CID162566269
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide
SMILESC=C(C)C(F)(F)COc1ncc(CNC(=O)c2ccnc(NC(C)=O)c2)cc1-c1ccccc1C
InChIInChI=1S/C26H26F2N4O3/c1-16(2)26(27,28)15-35-25-22(21-8-6-5-7-17(21)3)11-19(14-31-25)13-30-24(34)20-9-10-29-23(12-20)32-18(4)33/h5-12,14H,1,13,15H2,2-4H3,(H,30,34)(H,29,32,33)
InChIKeyIKEMZXIDKFVRGS-UHFFFAOYSA-N
XLogP4.93
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(furan-2-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 160992762
N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methyl-3-pyridinyl]methyl]-2-(propanoylamino)pyridine-4-carboxamide
CID 162566103
2-acetamido-N-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 67509489
2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 162566267
2-(2-methylpropanoylamino)-N-[[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 87426299
N-[[5-ethyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 67510188
N-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-[(1-methylcyclopropanecarbonyl)amino]pyridine-4-carboxamide
CID 67509188
2-acetamido-N-[[5-fluoro-2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 67509106
2-acetamido-N-[[3-methyl-5-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide
CID 67509879
2-acetamido-N-methyl-N-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 67509894
2-acetamido-N-[[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 87426751
2-acetamido-N-[[4-(2,2-difluoropropoxy)-3-methoxyphenyl]methyl]pyridine-4-carboxamide
CID 162566379

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide (CID 162566269) is 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide is C=C(C)C(F)(F)COc1ncc(CNC(=O)c2ccnc(NC(C)=O)c2)cc1-c1ccccc1C.
What is the InChIKey of 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide?
The InChIKey is IKEMZXIDKFVRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-16(2)26(27,28)15-35-25-22(21-8-6-5-7-17(21)3)11-19(14-31-25)13-30-24(34)20-9-10-29-23(12-20)32-18(4)33/h5-12,14H,1,13,15H2,2-4H3,(H,30,34)(H,29,32,33).
What are the key properties of 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide?
2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 162566269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).