2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide

C19H19FN4O5S — CID 149020761

IUPAC2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
SMILES[C-]#[N+]c1ncc(NC(=O)C(C)(O)CS(=O)(=O)c2ccc(C(=O)NC)c(F)c2)cc1C
InChIInChI=1S/C19H19FN4O5S/c1-11-7-12(9-23-16(11)21-3)24-18(26)19(2,27)10-30(28,29)13-5-6-14(15(20)8-13)17(25)22-4/h5-9,27H,10H2,1-2,4H3,(H,22,25)(H,24,26)
InChIKeyQDKOEDDWAVJEGH-UHFFFAOYSA-N
MW434.45 g/mol
LogP1.60
Rot. Bonds6

About 2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide

2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide (PubChem CID 149020761) has the molecular formula C19H19FN4O5S and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
PubChem CID149020761
Molecular FormulaC19H19FN4O5S
Molecular Weight434.45 g/mol
Exact Mass434.11
IUPAC Name2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
SMILES[C-]#[N+]c1ncc(NC(=O)C(C)(O)CS(=O)(=O)c2ccc(C(=O)NC)c(F)c2)cc1C
InChIInChI=1S/C19H19FN4O5S/c1-11-7-12(9-23-16(11)21-3)24-18(26)19(2,27)10-30(28,29)13-5-6-14(15(20)8-13)17(25)22-4/h5-9,27H,10H2,1-2,4H3,(H,22,25)(H,24,26)
InChIKeyQDKOEDDWAVJEGH-UHFFFAOYSA-N
XLogP1.60
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[(2R)-2-hydroxy-3-[(5-isocyano-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
CID 159677916
4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide
CID 118614982
(2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 149294243
(2R)-N-[6-ethyl-5-(trifluoromethyl)-3-pyridinyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CID 118614965
N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 118614924
3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 161146950
4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
CID 129013560
(2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide
CID 88553855
4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide
CID 144981998
2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
CID 162070205
7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid
CID 159422757
4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
CID 118614979

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide?
The IUPAC name of 2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide (CID 149020761) is 2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide?
The canonical SMILES for 2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide is [C-]#[N+]c1ncc(NC(=O)C(C)(O)CS(=O)(=O)c2ccc(C(=O)NC)c(F)c2)cc1C.
What is the InChIKey of 2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide?
The InChIKey is QDKOEDDWAVJEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O5S/c1-11-7-12(9-23-16(11)21-3)24-18(26)19(2,27)10-30(28,29)13-5-6-14(15(20)8-13)17(25)22-4/h5-9,27H,10H2,1-2,4H3,(H,22,25)(H,24,26).
What are the key properties of 2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide?
2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide has a molecular weight of 434.45 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide is sourced from PubChem (CID 149020761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).