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

C28H30F2N4O3 — CID 129248557

About 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-5,5-dimethyl-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-(6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 129248557) has the molecular formula C28H30F2N4O3 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-5,5-dimethyl-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 Name: 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide
• PubChem CID: 129248557
• Molecular Formula: C28H30F2N4O3
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.23
• IUPAC Name: 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1C(C)(C)C2O
• InChI: InChI=1S/C28H30F2N4O3/c1-16-5-6-19(33-26(36)17-7-8-31-22(12-17)28(4,29)30)13-20(16)18-11-21-24(32-14-18)25(35)27(2,3)23-15-37-10-9-34(21)23/h5-8,11-14,23,25,35H,9-10,15H2,1-4H3,(H,33,36)
• InChIKey: AQGYTKHDXUWTDV-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-5,5-dimethyl-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-(6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide (CID 129248557) is 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-5,5-dimethyl-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-(6-hydroxy-5,5-dimethyl-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-(6-hydroxy-5,5-dimethyl-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(C)(C)C2O.

What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-5,5-dimethyl-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 AQGYTKHDXUWTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O3/c1-16-5-6-19(33-26(36)17-7-8-31-22(12-17)28(4,29)30)13-20(16)18-11-21-24(32-14-18)25(35)27(2,3)23-15-37-10-9-34(21)23/h5-8,11-14,23,25,35H,9-10,15H2,1-4H3,(H,33,36).

What are the key properties of 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-5,5-dimethyl-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-(6-hydroxy-5,5-dimethyl-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 508.57 g/mol, XLogP of 5.09, 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-(6-hydroxy-5,5-dimethyl-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 129248557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).