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

C23H22F2N4O4 — CID 160992762

IUPAC2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(furan-2-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
SMILESC=C(C)C(F)(F)COc1ncc(CNC(=O)c2ccnc(NC(C)=O)c2)cc1-c1ccco1
InChIInChI=1S/C23H22F2N4O4/c1-14(2)23(24,25)13-33-22-18(19-5-4-8-32-19)9-16(12-28-22)11-27-21(31)17-6-7-26-20(10-17)29-15(3)30/h4-10,12H,1,11,13H2,2-3H3,(H,27,31)(H,26,29,30)
InChIKeyTUVXIZJTRHEBRH-UHFFFAOYSA-N
MW456.45 g/mol
LogP4.22
Rot. Bonds9

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

2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(furan-2-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide (PubChem CID 160992762) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(furan-2-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(furan-2-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
PubChem CID160992762
Molecular FormulaC23H22F2N4O4
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC Name2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(furan-2-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
SMILESC=C(C)C(F)(F)COc1ncc(CNC(=O)c2ccnc(NC(C)=O)c2)cc1-c1ccco1
InChIInChI=1S/C23H22F2N4O4/c1-14(2)23(24,25)13-33-22-18(19-5-4-8-32-19)9-16(12-28-22)11-27-21(31)17-6-7-26-20(10-17)29-15(3)30/h4-10,12H,1,11,13H2,2-3H3,(H,27,31)(H,26,29,30)
InChIKeyTUVXIZJTRHEBRH-UHFFFAOYSA-N
XLogP4.22
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 162566269
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
N-[[5-ethyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 67510188
2-(2-methylpropanoylamino)-N-[[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 87426299
2-acetamido-N-[[3-methyl-5-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide
CID 67509879
N-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-[(1-methylcyclopropanecarbonyl)amino]pyridine-4-carboxamide
CID 67509188
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
2-acetamido-N-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 67509581
2-acetamido-N-[[5-fluoro-2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 67509106

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(furan-2-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(furan-2-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide (CID 160992762) is 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(furan-2-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(furan-2-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(furan-2-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide is C=C(C)C(F)(F)COc1ncc(CNC(=O)c2ccnc(NC(C)=O)c2)cc1-c1ccco1.
What is the InChIKey of 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(furan-2-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide?
The InChIKey is TUVXIZJTRHEBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c1-14(2)23(24,25)13-33-22-18(19-5-4-8-32-19)9-16(12-28-22)11-27-21(31)17-6-7-26-20(10-17)29-15(3)30/h4-10,12H,1,11,13H2,2-3H3,(H,27,31)(H,26,29,30).
What are the key properties of 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(furan-2-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide?
2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(furan-2-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide has a molecular weight of 456.45 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(furan-2-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 160992762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).