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

C27H17F2N7O3 — CID 78105229

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

N-[2-amino-1'-fluoro-3'-(5-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide (PubChem CID 78105229) has the molecular formula C27H17F2N7O3 and a molecular weight of 525.48 g/mol. Its IUPAC name is N-[2-amino-1'-fluoro-3'-(5-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-amino-1'-fluoro-3'-(5-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide
• PubChem CID: 78105229
• Molecular Formula: C27H17F2N7O3
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.14
• IUPAC Name: N-[2-amino-1'-fluoro-3'-(5-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide
• SMILES: N#Cc1ccc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(-c4cncc(F)c4)nc(F)c2O3)nc1
• InChI: InChI=1S/C27H17F2N7O3/c28-16-7-15(12-32-13-16)21-9-19-23(24(29)35-21)39-22-4-2-17(8-18(22)27(19)5-6-38-26(31)36-27)34-25(37)20-3-1-14(10-30)11-33-20/h1-4,7-9,11-13H,5-6H2,(H2,31,36)(H,34,37)
• InChIKey: AGBUUVQKXXLAQD-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 148.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	4.03
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'-(5-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide?

The IUPAC name of N-[2-amino-1'-fluoro-3'-(5-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide (CID 78105229) is N-[2-amino-1'-fluoro-3'-(5-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide.

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

The canonical SMILES for N-[2-amino-1'-fluoro-3'-(5-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide is N#Cc1ccc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(-c4cncc(F)c4)nc(F)c2O3)nc1.

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

The InChIKey is AGBUUVQKXXLAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F2N7O3/c28-16-7-15(12-32-13-16)21-9-19-23(24(29)35-21)39-22-4-2-17(8-18(22)27(19)5-6-38-26(31)36-27)34-25(37)20-3-1-14(10-30)11-33-20/h1-4,7-9,11-13H,5-6H2,(H2,31,36)(H,34,37).

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

N-[2-amino-1'-fluoro-3'-(5-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide has a molecular weight of 525.48 g/mol, XLogP of 4.03, 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'-(5-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 78105229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).