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

C23H21F2N3O2S — CID 175360147

IUPAC(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide
SMILESN[C@H]1CSC2=C(F)C(C(=O)NCc3ccccc3)=CN(Cc3ccc(F)cc3)C2C1=O
InChIInChI=1S/C23H21F2N3O2S/c24-16-8-6-15(7-9-16)11-28-12-17(23(30)27-10-14-4-2-1-3-5-14)19(25)22-20(28)21(29)18(26)13-31-22/h1-9,12,18,20H,10-11,13,26H2,(H,27,30)/t18-,20?/m0/s1
InChIKeyJHYKAYDAXXKCQC-LROBGIAVSA-N
MW441.50 g/mol
LogP3.03
Rot. Bonds5

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

(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide (PubChem CID 175360147) has the molecular formula C23H21F2N3O2S and a molecular weight of 441.50 g/mol. Its IUPAC name is (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide
PubChem CID175360147
Molecular FormulaC23H21F2N3O2S
Molecular Weight441.50 g/mol
Exact Mass441.13
IUPAC Name(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide
SMILESN[C@H]1CSC2=C(F)C(C(=O)NCc3ccccc3)=CN(Cc3ccc(F)cc3)C2C1=O
InChIInChI=1S/C23H21F2N3O2S/c24-16-8-6-15(7-9-16)11-28-12-17(23(30)27-10-14-4-2-1-3-5-14)19(25)22-20(28)21(29)18(26)13-31-22/h1-9,12,18,20H,10-11,13,26H2,(H,27,30)/t18-,20?/m0/s1
InChIKeyJHYKAYDAXXKCQC-LROBGIAVSA-N
XLogP3.03
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
CID 134608884
(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride
CID 134609055
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
CID 134608788
(3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride
CID 175164947
1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217267
N-benzyl-6-[(4-fluorophenyl)methyl]-8-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyridine-2-carboxamide
CID 10024368
methyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate
CID 175156610
2-(3-benzyl-2-oxoimidazolidin-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 4287057
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
(8aR)-N-benzyl-2-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 75536996
N-benzyl-6-[(4-fluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126462563

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide?
The IUPAC name of (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide (CID 175360147) is (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide.
What is the SMILES notation for (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide?
The canonical SMILES for (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide is N[C@H]1CSC2=C(F)C(C(=O)NCc3ccccc3)=CN(Cc3ccc(F)cc3)C2C1=O.
What is the InChIKey of (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide?
The InChIKey is JHYKAYDAXXKCQC-LROBGIAVSA-N. The full InChI is InChI=1S/C23H21F2N3O2S/c24-16-8-6-15(7-9-16)11-28-12-17(23(30)27-10-14-4-2-1-3-5-14)19(25)22-20(28)21(29)18(26)13-31-22/h1-9,12,18,20H,10-11,13,26H2,(H,27,30)/t18-,20?/m0/s1.
What are the key properties of (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide?
(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide has a molecular weight of 441.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide is sourced from PubChem (CID 175360147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).