N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-2-methyl-1,3-thiazole-4-carboxamide

C25H18F2N6O3S — CID 78104935

About N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-2-methyl-1,3-thiazole-4-carboxamide

N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 78104935) has the molecular formula C25H18F2N6O3S and a molecular weight of 520.52 g/mol. Its IUPAC name is N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-2-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 78104935
• Molecular Formula: C25H18F2N6O3S
• Molecular Weight: 520.52 g/mol
• Exact Mass: 520.11
• IUPAC Name: N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-2-methyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1nc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(-c4ccnc(F)c4)nc(F)c2O3)cs1
• InChI: InChI=1S/C25H18F2N6O3S/c1-12-30-18(11-37-12)23(34)31-14-2-3-19-15(9-14)25(5-7-35-24(28)33-25)16-10-17(32-22(27)21(16)36-19)13-4-6-29-20(26)8-13/h2-4,6,8-11H,5,7H2,1H3,(H2,28,33)(H,31,34)
• InChIKey: CODFYNFILGSWPT-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 124.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-2-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-2-methyl-1,3-thiazole-4-carboxamide (CID 78104935) is N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-2-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-2-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(-c4ccnc(F)c4)nc(F)c2O3)cs1.

What is the InChIKey of N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-2-methyl-1,3-thiazole-4-carboxamide?

The InChIKey is CODFYNFILGSWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O3S/c1-12-30-18(11-37-12)23(34)31-14-2-3-19-15(9-14)25(5-7-35-24(28)33-25)16-10-17(32-22(27)21(16)36-19)13-4-6-29-20(26)8-13/h2-4,6,8-11H,5,7H2,1H3,(H2,28,33)(H,31,34).

What are the key properties of N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-2-methyl-1,3-thiazole-4-carboxamide?

N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 520.52 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 78104935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).