N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide

C26H21ClFN5O3S — CID 78105228

About N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide

N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide (PubChem CID 78105228) has the molecular formula C26H21ClFN5O3S and a molecular weight of 538.00 g/mol. Its IUPAC name is N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
• PubChem CID: 78105228
• Molecular Formula: C26H21ClFN5O3S
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.10
• IUPAC Name: N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
• SMILES: NC1=NC2(CCS1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1c2cc(C2=CCCOC2)nc1F
• InChI: InChI=1S/C26H21ClFN5O3S/c27-15-3-5-19(30-12-15)24(34)31-16-4-6-21-17(10-16)26(7-9-37-25(29)33-26)18-11-20(14-2-1-8-35-13-14)32-23(28)22(18)36-21/h2-6,10-12H,1,7-9,13H2,(H2,29,33)(H,31,34)
• InChIKey: IAVGEYDFBMIOJJ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.00
LogP ≤ 5	5.13
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-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide?

The IUPAC name of N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide (CID 78105228) is N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide.

What is the SMILES notation for N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide?

The canonical SMILES for N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide is NC1=NC2(CCS1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1c2cc(C2=CCCOC2)nc1F.

What is the InChIKey of N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide?

The InChIKey is IAVGEYDFBMIOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O3S/c27-15-3-5-19(30-12-15)24(34)31-16-4-6-21-17(10-16)26(7-9-37-25(29)33-26)18-11-20(14-2-1-8-35-13-14)32-23(28)22(18)36-21/h2-6,10-12H,1,7-9,13H2,(H2,29,33)(H,31,34).

What are the key properties of N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide?

N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide has a molecular weight of 538.00 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 78105228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).