4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid

C17H17F2N3O4S — CID 155312129

IUPAC4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid
SMILESCC(C)(C)C(=O)Nc1ccc(S(=O)Nc2cc(F)c(C(=O)O)cc2F)cn1
InChIInChI=1S/C17H17F2N3O4S/c1-17(2,3)16(25)21-14-5-4-9(8-20-14)27(26)22-13-7-11(18)10(15(23)24)6-12(13)19/h4-8,22H,1-3H3,(H,23,24)(H,20,21,25)
InChIKeyGEGVKLOPXRXBMS-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.18
Rot. Bonds5

About 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid

4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid (PubChem CID 155312129) has the molecular formula C17H17F2N3O4S and a molecular weight of 397.40 g/mol. Its IUPAC name is 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid
PubChem CID155312129
Molecular FormulaC17H17F2N3O4S
Molecular Weight397.40 g/mol
Exact Mass397.09
IUPAC Name4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid
SMILESCC(C)(C)C(=O)Nc1ccc(S(=O)Nc2cc(F)c(C(=O)O)cc2F)cn1
InChIInChI=1S/C17H17F2N3O4S/c1-17(2,3)16(25)21-14-5-4-9(8-20-14)27(26)22-13-7-11(18)10(15(23)24)6-12(13)19/h4-8,22H,1-3H3,(H,23,24)(H,20,21,25)
InChIKeyGEGVKLOPXRXBMS-UHFFFAOYSA-N
XLogP3.18
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid with MolForge

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Related Compounds

4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid
CID 155312017
N-(5-tert-butyl-2-pyridinyl)-2,2-dimethylpropanamide
CID 58417149
4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid
CID 130296823
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
N-[5-(2,6-difluoroanilino)-2-pyridinyl]-2,2-dimethylpropanamide
CID 113037485
2-fluoro-5-[[2-methoxy-5-(methylamino)-3-pyridinyl]sulfinamoyl]benzoic acid
CID 166909297
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylic acid
CID 137407913
2,2-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]propanamide
CID 47215724
N-[5-(2,4-dimethoxyanilino)-2-pyridinyl]-2,2-dimethylpropanamide
CID 113034682
6-[(2-fluoro-4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 102881937
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid?
The IUPAC name of 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid (CID 155312129) is 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid?
The canonical SMILES for 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid is CC(C)(C)C(=O)Nc1ccc(S(=O)Nc2cc(F)c(C(=O)O)cc2F)cn1.
What is the InChIKey of 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid?
The InChIKey is GEGVKLOPXRXBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O4S/c1-17(2,3)16(25)21-14-5-4-9(8-20-14)27(26)22-13-7-11(18)10(15(23)24)6-12(13)19/h4-8,22H,1-3H3,(H,23,24)(H,20,21,25).
What are the key properties of 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid?
4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid has a molecular weight of 397.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]sulfinylamino]-2,5-difluorobenzoic acid is sourced from PubChem (CID 155312129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).