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

C26H19F2N7O3S — CID 89461906

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

N-[(6S)-2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[4,5-dihydro-1,3-thiazine-6,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide (PubChem CID 89461906) has the molecular formula C26H19F2N7O3S and a molecular weight of 547.55 g/mol. Its IUPAC name is N-[(6S)-2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[4,5-dihydro-1,3-thiazine-6,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6S)-2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[4,5-dihydro-1,3-thiazine-6,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide
• PubChem CID: 89461906
• Molecular Formula: C26H19F2N7O3S
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.12
• IUPAC Name: N-[(6S)-2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[4,5-dihydro-1,3-thiazine-6,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide
• SMILES: COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCN=C(N)S2)c2cc(-c4ccnc(F)c4)nc(F)c2O3)cn1
• InChI: InChI=1S/C26H19F2N7O3S/c1-37-21-12-32-18(11-33-21)24(36)34-14-2-3-19-15(9-14)26(5-7-31-25(29)39-26)16-10-17(35-23(28)22(16)38-19)13-4-6-30-20(27)8-13/h2-4,6,8-12H,5,7H2,1H3,(H2,29,31)(H,34,36)/t26-/m0/s1
• InChIKey: NTBJATPYEQJVJB-SANMLTNESA-N
• XLogP: 4.27
• TPSA: 137.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(6S)-2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[4,5-dihydro-1,3-thiazine-6,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide (CID 89461906) is N-[(6S)-2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[4,5-dihydro-1,3-thiazine-6,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide.

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

The canonical SMILES for N-[(6S)-2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[4,5-dihydro-1,3-thiazine-6,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide is COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCN=C(N)S2)c2cc(-c4ccnc(F)c4)nc(F)c2O3)cn1.

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

The InChIKey is NTBJATPYEQJVJB-SANMLTNESA-N. The full InChI is InChI=1S/C26H19F2N7O3S/c1-37-21-12-32-18(11-33-21)24(36)34-14-2-3-19-15(9-14)26(5-7-31-25(29)39-26)16-10-17(35-23(28)22(16)38-19)13-4-6-30-20(27)8-13/h2-4,6,8-12H,5,7H2,1H3,(H2,29,31)(H,34,36)/t26-/m0/s1.

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

N-[(6S)-2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[4,5-dihydro-1,3-thiazine-6,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide has a molecular weight of 547.55 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[4,5-dihydro-1,3-thiazine-6,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 89461906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).