(3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide

C20H24FN3O3S — CID 44589934

IUPAC(3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2ccccn2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C20H24FN3O3S/c21-17-6-2-1-5-15(17)13-16(22)14-19(25)24-20(18-7-3-4-10-23-18)8-11-28(26,27)12-9-20/h1-7,10,16H,8-9,11-14,22H2,(H,24,25)/t16-/m1/s1
InChIKeyKRZBFUVKDUANHY-MRXNPFEDSA-N
MW405.50 g/mol
LogP1.70
Rot. Bonds6

About (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide

(3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide (PubChem CID 44589934) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide
PubChem CID44589934
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name(3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2ccccn2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C20H24FN3O3S/c21-17-6-2-1-5-15(17)13-16(22)14-19(25)24-20(18-7-3-4-10-23-18)8-11-28(26,27)12-9-20/h1-7,10,16H,8-9,11-14,22H2,(H,24,25)/t16-/m1/s1
InChIKeyKRZBFUVKDUANHY-MRXNPFEDSA-N
XLogP1.70
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide 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

3-[4-(ethylsulfamoyl)phenyl]-N-(pyridin-2-ylmethyl)propanamide
CID 2228455
N-(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-methanesulfonamide
CID 14960367
N-Hydroxy-2-methyl-2-(methylsulfonyl)-4-(6-phenylpyridin-3-yl)butanamide
CID 51355299
S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-11-yl]but-3-enyl] octanethioate
CID 122181884
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 66562667
(2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
CID 169192343
(2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide
CID 169192439
2-benzylsulfonyl-N-pyridin-3-ylacetamide
CID 901250
3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride
CID 25054020
(R)-3-Amino-4-(2-fluoro-phenyl)-1-((R)-2-pyridin-3-ylmethyl-piperazin-1-yl)-butan-1-one
CID 44394029
(2R)-2-(benzylsulfonylamino)-4-(1-oxidopyridin-1-ium-2-yl)-N-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]butanamide
CID 44426216
N-((1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 44565248

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide (CID 44589934) is (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide is N[C@@H](CC(=O)NC1(c2ccccn2)CCS(=O)(=O)CC1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide?
The InChIKey is KRZBFUVKDUANHY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c21-17-6-2-1-5-15(17)13-16(22)14-19(25)24-20(18-7-3-4-10-23-18)8-11-28(26,27)12-9-20/h1-7,10,16H,8-9,11-14,22H2,(H,24,25)/t16-/m1/s1.
What are the key properties of (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide?
(3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide has a molecular weight of 405.50 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide is sourced from PubChem (CID 44589934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).