9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxamide

C28H29F2N5O3 — CID 129271849

About 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxamide

9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxamide (PubChem CID 129271849) has the molecular formula C28H29F2N5O3 and a molecular weight of 521.57 g/mol. Its IUPAC name is 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxamide.

Molecular Properties

• Compound Name: 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxamide
• PubChem CID: 129271849
• Molecular Formula: C28H29F2N5O3
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.22
• IUPAC Name: 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxamide
• SMILES: CNC(=O)C1Cc2ncc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc2N2CCOCC12
• InChI: InChI=1S/C28H29F2N5O3/c1-16-4-5-19(34-26(36)17-6-7-32-25(11-17)28(2,29)30)12-20(16)18-10-23-22(33-14-18)13-21(27(37)31-3)24-15-38-9-8-35(23)24/h4-7,10-12,14,21,24H,8-9,13,15H2,1-3H3,(H,31,37)(H,34,36)
• InChIKey: INHXZSWKRWPLRK-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxamide?

The IUPAC name of 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxamide (CID 129271849) is 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxamide.

What is the SMILES notation for 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxamide?

The canonical SMILES for 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxamide is CNC(=O)C1Cc2ncc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc2N2CCOCC12.

What is the InChIKey of 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxamide?

The InChIKey is INHXZSWKRWPLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O3/c1-16-4-5-19(34-26(36)17-6-7-32-25(11-17)28(2,29)30)12-20(16)18-10-23-22(33-14-18)13-21(27(37)31-3)24-15-38-9-8-35(23)24/h4-7,10-12,14,21,24H,8-9,13,15H2,1-3H3,(H,31,37)(H,34,36).

What are the key properties of 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxamide?

9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxamide is sourced from PubChem (CID 129271849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).