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

C23H21Cl2F2N3O2S — CID 175156140

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

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride (PubChem CID 175156140) has the molecular formula C23H21Cl2F2N3O2S and a molecular weight of 512.41 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride
• PubChem CID: 175156140
• Molecular Formula: C23H21Cl2F2N3O2S
• Molecular Weight: 512.41 g/mol
• Exact Mass: 511.07
• IUPAC Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride
• SMILES: Cl.N[C@H]1CSC2=C(F)C(C(=O)NCc3ccc(F)cc3)=CN(Cc3ccc(Cl)cc3)C2C1=O
• InChI: InChI=1S/C23H20ClF2N3O2S.ClH/c24-15-5-1-14(2-6-15)10-29-11-17(19(26)22-20(29)21(30)18(27)12-32-22)23(31)28-9-13-3-7-16(25)8-4-13;/h1-8,11,18,20H,9-10,12,27H2,(H,28,31);1H/t18-,20?;/m0./s1
• InChIKey: LSWPNBDZPNCVMO-ISZYABMKSA-N
• XLogP: 4.11
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride (CID 175156140) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride.

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

The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride is Cl.N[C@H]1CSC2=C(F)C(C(=O)NCc3ccc(F)cc3)=CN(Cc3ccc(Cl)cc3)C2C1=O.

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

The InChIKey is LSWPNBDZPNCVMO-ISZYABMKSA-N. The full InChI is InChI=1S/C23H20ClF2N3O2S.ClH/c24-15-5-1-14(2-6-15)10-29-11-17(19(26)22-20(29)21(30)18(27)12-32-22)23(31)28-9-13-3-7-16(25)8-4-13;/h1-8,11,18,20H,9-10,12,27H2,(H,28,31);1H/t18-,20?;/m0./s1.

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

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride has a molecular weight of 512.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride is sourced from PubChem (CID 175156140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).