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

C26H25F3N4O3 — CID 129271621

IUPAC2-(1,1-difluoroethyl)-N-[3-(5-fluoro-6-hydroxy-1,2,4,4a,5,6-hexahydro-[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)C2O
InChIInChI=1S/C26H25F3N4O3/c1-14-3-4-17(32-25(35)15-5-6-30-21(10-15)26(2,28)29)11-18(14)16-9-19-23(31-12-16)24(34)22(27)20-13-36-8-7-33(19)20/h3-6,9-12,20,22,24,34H,7-8,13H2,1-2H3,(H,32,35)
InChIKeyLCYRGFKBQPIHNA-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.41
Rot. Bonds4

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

2-(1,1-difluoroethyl)-N-[3-(5-fluoro-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 129271621) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-(5-fluoro-6-hydroxy-1,2,4,4a,5,6-hexahydro-[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-fluoro-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide
PubChem CID129271621
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name2-(1,1-difluoroethyl)-N-[3-(5-fluoro-6-hydroxy-1,2,4,4a,5,6-hexahydro-[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)C2O
InChIInChI=1S/C26H25F3N4O3/c1-14-3-4-17(32-25(35)15-5-6-30-21(10-15)26(2,28)29)11-18(14)16-9-19-23(31-12-16)24(34)22(27)20-13-36-8-7-33(19)20/h3-6,9-12,20,22,24,34H,7-8,13H2,1-2H3,(H,32,35)
InChIKeyLCYRGFKBQPIHNA-UHFFFAOYSA-N
XLogP4.41
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-difluoroethyl)-N-[3-(5-fluoro-6-hydroxy-1,2,4,4a,5,6-hexahydro-[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-fluoro-6-hydroxy-1,2,4,4a,5,6-hexahydro-[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-fluoro-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide (CID 129271621) is 2-(1,1-difluoroethyl)-N-[3-(5-fluoro-6-hydroxy-1,2,4,4a,5,6-hexahydro-[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-fluoro-6-hydroxy-1,2,4,4a,5,6-hexahydro-[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-fluoro-6-hydroxy-1,2,4,4a,5,6-hexahydro-[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)C2O.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-(5-fluoro-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is LCYRGFKBQPIHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-14-3-4-17(32-25(35)15-5-6-30-21(10-15)26(2,28)29)11-18(14)16-9-19-23(31-12-16)24(34)22(27)20-13-36-8-7-33(19)20/h3-6,9-12,20,22,24,34H,7-8,13H2,1-2H3,(H,32,35).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-(5-fluoro-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-(5-fluoro-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 4.41, 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-fluoro-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 129271621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).