N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide

C25H20F4N4O4 — CID 11591646

IUPACN-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide
SMILESCC1(C)CC(=O)Nc2cc(NC(=O)c3cccnc3Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)ccc21
InChIInChI=1S/C25H20F4N4O4/c1-23(2)12-20(34)33-17-10-13(5-7-16(17)23)32-22(35)15-4-3-9-30-21(15)31-14-6-8-18-19(11-14)37-25(28,29)24(26,27)36-18/h3-11H,12H2,1-2H3,(H,30,31)(H,32,35)(H,33,34)
InChIKeyXIPGRWHLNXWMLI-UHFFFAOYSA-N
MW516.45 g/mol
LogP5.65
Rot. Bonds4

About N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide

N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide (PubChem CID 11591646) has the molecular formula C25H20F4N4O4 and a molecular weight of 516.45 g/mol. Its IUPAC name is N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide
PubChem CID11591646
Molecular FormulaC25H20F4N4O4
Molecular Weight516.45 g/mol
Exact Mass516.14
IUPAC NameN-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide
SMILESCC1(C)CC(=O)Nc2cc(NC(=O)c3cccnc3Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)ccc21
InChIInChI=1S/C25H20F4N4O4/c1-23(2)12-20(34)33-17-10-13(5-7-16(17)23)32-22(35)15-4-3-9-30-21(15)31-14-6-8-18-19(11-14)37-25(28,29)24(26,27)36-18/h3-11H,12H2,1-2H3,(H,30,31)(H,32,35)(H,33,34)
InChIKeyXIPGRWHLNXWMLI-UHFFFAOYSA-N
XLogP5.65
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide?
The IUPAC name of N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide (CID 11591646) is N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide is CC1(C)CC(=O)Nc2cc(NC(=O)c3cccnc3Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)ccc21.
What is the InChIKey of N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide?
The InChIKey is XIPGRWHLNXWMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O4/c1-23(2)12-20(34)33-17-10-13(5-7-16(17)23)32-22(35)15-4-3-9-30-21(15)31-14-6-8-18-19(11-14)37-25(28,29)24(26,27)36-18/h3-11H,12H2,1-2H3,(H,30,31)(H,32,35)(H,33,34).
What are the key properties of N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide?
N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide has a molecular weight of 516.45 g/mol, XLogP of 5.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 11591646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).