2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide

C26H24F4N4O3 — CID 129271829

IUPAC2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1C(F)(F)C2O
InChIInChI=1S/C26H24F4N4O3/c1-14-3-4-17(33-24(36)15-5-6-31-20(10-15)25(2,27)28)11-18(14)16-9-19-22(32-12-16)23(35)26(29,30)21-13-37-8-7-34(19)21/h3-6,9-12,21,23,35H,7-8,13H2,1-2H3,(H,33,36)
InChIKeyFIPHWXRKAGOOBD-UHFFFAOYSA-N
MW516.50 g/mol
LogP4.70
Rot. Bonds4

About 2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 129271829) has the molecular formula C26H24F4N4O3 and a molecular weight of 516.50 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide
PubChem CID129271829
Molecular FormulaC26H24F4N4O3
Molecular Weight516.50 g/mol
Exact Mass516.18
IUPAC Name2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1C(F)(F)C2O
InChIInChI=1S/C26H24F4N4O3/c1-14-3-4-17(33-24(36)15-5-6-31-20(10-15)25(2,27)28)11-18(14)16-9-19-22(32-12-16)23(35)26(29,30)21-13-37-8-7-34(19)21/h3-6,9-12,21,23,35H,7-8,13H2,1-2H3,(H,33,36)
InChIKeyFIPHWXRKAGOOBD-UHFFFAOYSA-N
XLogP4.70
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide (CID 129271829) is 2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1C(F)(F)C2O.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is FIPHWXRKAGOOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N4O3/c1-14-3-4-17(33-24(36)15-5-6-31-20(10-15)25(2,27)28)11-18(14)16-9-19-22(32-12-16)23(35)26(29,30)21-13-37-8-7-34(19)21/h3-6,9-12,21,23,35H,7-8,13H2,1-2H3,(H,33,36).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 516.50 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-(5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 129271829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).