N-[(4S)-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-chloropyridine-2-carboxamide

C26H17ClF2N6O3 — CID 71543068

About N-[(4S)-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-chloropyridine-2-carboxamide

N-[(4S)-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-chloropyridine-2-carboxamide (PubChem CID 71543068) has the molecular formula C26H17ClF2N6O3 and a molecular weight of 534.91 g/mol. Its IUPAC name is N-[(4S)-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-chloropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4S)-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-chloropyridine-2-carboxamide
• PubChem CID: 71543068
• Molecular Formula: C26H17ClF2N6O3
• Molecular Weight: 534.91 g/mol
• Exact Mass: 534.10
• IUPAC Name: N-[(4S)-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-chloropyridine-2-carboxamide
• SMILES: NC1=N[C@@]2(CCO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1c2cc(-c2cncc(F)c2)nc1F
• InChI: InChI=1S/C26H17ClF2N6O3/c27-14-1-3-19(32-11-14)24(36)33-16-2-4-21-17(8-16)26(5-6-37-25(30)35-26)18-9-20(34-23(29)22(18)38-21)13-7-15(28)12-31-10-13/h1-4,7-12H,5-6H2,(H2,30,35)(H,33,36)/t26-/m0/s1
• InChIKey: JHRHMVSBNSPSRM-SANMLTNESA-N
• XLogP: 4.81
• 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	534.91
LogP ≤ 5	4.81
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-[(4S)-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-chloropyridine-2-carboxamide?

The IUPAC name of N-[(4S)-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-chloropyridine-2-carboxamide (CID 71543068) is N-[(4S)-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-chloropyridine-2-carboxamide.

What is the SMILES notation for N-[(4S)-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-chloropyridine-2-carboxamide?

The canonical SMILES for N-[(4S)-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-chloropyridine-2-carboxamide is NC1=N[C@@]2(CCO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1c2cc(-c2cncc(F)c2)nc1F.

What is the InChIKey of N-[(4S)-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-chloropyridine-2-carboxamide?

The InChIKey is JHRHMVSBNSPSRM-SANMLTNESA-N. The full InChI is InChI=1S/C26H17ClF2N6O3/c27-14-1-3-19(32-11-14)24(36)33-16-2-4-21-17(8-16)26(5-6-37-25(30)35-26)18-9-20(34-23(29)22(18)38-21)13-7-15(28)12-31-10-13/h1-4,7-12H,5-6H2,(H2,30,35)(H,33,36)/t26-/m0/s1.

What are the key properties of N-[(4S)-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-chloropyridine-2-carboxamide?

N-[(4S)-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-chloropyridine-2-carboxamide has a molecular weight of 534.91 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-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-chloropyridine-2-carboxamide is sourced from PubChem (CID 71543068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).