2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid

C21H22FN3O4S2 — CID 68730323

IUPAC2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cc(S(=O)(=O)c2cccnc2)c(-c2cccnc2F)s1)C(=O)O
InChIInChI=1S/C21H22FN3O4S2/c1-21(2,3)13-25(20(26)27)12-14-10-17(31(28,29)15-6-4-8-23-11-15)18(30-14)16-7-5-9-24-19(16)22/h4-11H,12-13H2,1-3H3,(H,26,27)
InChIKeyWCWTXACJAOSLSV-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.70
Rot. Bonds6

About 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid

2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid (PubChem CID 68730323) has the molecular formula C21H22FN3O4S2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid
PubChem CID68730323
Molecular FormulaC21H22FN3O4S2
Molecular Weight463.56 g/mol
Exact Mass463.10
IUPAC Name2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cc(S(=O)(=O)c2cccnc2)c(-c2cccnc2F)s1)C(=O)O
InChIInChI=1S/C21H22FN3O4S2/c1-21(2,3)13-25(20(26)27)12-14-10-17(31(28,29)15-6-4-8-23-11-15)18(30-14)16-7-5-9-24-19(16)22/h4-11H,12-13H2,1-3H3,(H,26,27)
InChIKeyWCWTXACJAOSLSV-UHFFFAOYSA-N
XLogP4.70
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid (CID 68730323) is 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid is CC(C)(C)CN(Cc1cc(S(=O)(=O)c2cccnc2)c(-c2cccnc2F)s1)C(=O)O.
What is the InChIKey of 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid?
The InChIKey is WCWTXACJAOSLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S2/c1-21(2,3)13-25(20(26)27)12-14-10-17(31(28,29)15-6-4-8-23-11-15)18(30-14)16-7-5-9-24-19(16)22/h4-11H,12-13H2,1-3H3,(H,26,27).
What are the key properties of 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid?
2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid has a molecular weight of 463.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]carbamic acid is sourced from PubChem (CID 68730323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).