(3R)-3-amino-N-butyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride

C21H24ClF4N3O3S — CID 175164931

About (3R)-3-amino-N-butyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride

(3R)-3-amino-N-butyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride (PubChem CID 175164931) has the molecular formula C21H24ClF4N3O3S and a molecular weight of 509.95 g/mol. Its IUPAC name is (3R)-3-amino-N-butyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (3R)-3-amino-N-butyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride
• PubChem CID: 175164931
• Molecular Formula: C21H24ClF4N3O3S
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.12
• IUPAC Name: (3R)-3-amino-N-butyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride
• SMILES: CCCCNC(=O)C1=CN(Cc2ccc(OC(F)(F)F)cc2)C2C(=O)[C@@H](N)CSC2=C1F.Cl
• InChI: InChI=1S/C21H23F4N3O3S.ClH/c1-2-3-8-27-20(30)14-10-28(17-18(29)15(26)11-32-19(17)16(14)22)9-12-4-6-13(7-5-12)31-21(23,24)25;/h4-7,10,15,17H,2-3,8-9,11,26H2,1H3,(H,27,30);1H/t15-,17?;/m0./s1
• InChIKey: NRLVMMCLWKHUOW-YOXMSGLASA-N
• XLogP: 3.82
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-butyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride?

The IUPAC name of (3R)-3-amino-N-butyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride (CID 175164931) is (3R)-3-amino-N-butyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride.

What is the SMILES notation for (3R)-3-amino-N-butyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride?

The canonical SMILES for (3R)-3-amino-N-butyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride is CCCCNC(=O)C1=CN(Cc2ccc(OC(F)(F)F)cc2)C2C(=O)[C@@H](N)CSC2=C1F.Cl.

What is the InChIKey of (3R)-3-amino-N-butyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride?

The InChIKey is NRLVMMCLWKHUOW-YOXMSGLASA-N. The full InChI is InChI=1S/C21H23F4N3O3S.ClH/c1-2-3-8-27-20(30)14-10-28(17-18(29)15(26)11-32-19(17)16(14)22)9-12-4-6-13(7-5-12)31-21(23,24)25;/h4-7,10,15,17H,2-3,8-9,11,26H2,1H3,(H,27,30);1H/t15-,17?;/m0./s1.

What are the key properties of (3R)-3-amino-N-butyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride?

(3R)-3-amino-N-butyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride has a molecular weight of 509.95 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-N-butyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride is sourced from PubChem (CID 175164931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).