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]-5-fluoropyridine-2-carboxamide

C26H17F3N6O3 — CID 78105035

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]-5-fluoropyridine-2-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]-5-fluoropyridine-2-carboxamide (PubChem CID 78105035) has the molecular formula C26H17F3N6O3 and a molecular weight of 518.46 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]-5-fluoropyridine-2-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]-5-fluoropyridine-2-carboxamide
• PubChem CID: 78105035
• Molecular Formula: C26H17F3N6O3
• Molecular Weight: 518.46 g/mol
• Exact Mass: 518.13
• 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]-5-fluoropyridine-2-carboxamide
• SMILES: NC1=NC2(CCO1)c1cc(NC(=O)c3ccc(F)cn3)ccc1Oc1c2cc(-c2ccnc(F)c2)nc1F
• InChI: InChI=1S/C26H17F3N6O3/c27-14-1-3-18(32-12-14)24(36)33-15-2-4-20-16(10-15)26(6-8-37-25(30)35-26)17-11-19(34-23(29)22(17)38-20)13-5-7-31-21(28)9-13/h1-5,7,9-12H,6,8H2,(H2,30,35)(H,33,36)
• InChIKey: KVVSLKPYJIFFGD-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 124.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-5-fluoropyridine-2-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]-5-fluoropyridine-2-carboxamide (CID 78105035) 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]-5-fluoropyridine-2-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]-5-fluoropyridine-2-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]-5-fluoropyridine-2-carboxamide is NC1=NC2(CCO1)c1cc(NC(=O)c3ccc(F)cn3)ccc1Oc1c2cc(-c2ccnc(F)c2)nc1F.

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]-5-fluoropyridine-2-carboxamide?

The InChIKey is KVVSLKPYJIFFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N6O3/c27-14-1-3-18(32-12-14)24(36)33-15-2-4-20-16(10-15)26(6-8-37-25(30)35-26)17-11-19(34-23(29)22(17)38-20)13-5-7-31-21(28)9-13/h1-5,7,9-12H,6,8H2,(H2,30,35)(H,33,36).

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]-5-fluoropyridine-2-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]-5-fluoropyridine-2-carboxamide has a molecular weight of 518.46 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 8 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]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 78105035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).