N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpyrrolidin-3-yl)-2-pyridinyl]benzohydrazide

C26H23FN4O3S — CID 169217573

IUPACN'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpyrrolidin-3-yl)-2-pyridinyl]benzohydrazide
SMILESC#CC(=O)N1CCC(c2ccnc(-c3cc(C)cc(C(=O)NNS(=O)c4ccccc4F)c3)c2)C1
InChIInChI=1S/C26H23FN4O3S/c1-3-25(32)31-11-9-19(16-31)18-8-10-28-23(15-18)20-12-17(2)13-21(14-20)26(33)29-30-35(34)24-7-5-4-6-22(24)27/h1,4-8,10,12-15,19,30H,9,11,16H2,2H3,(H,29,33)
InChIKeyZTUATVWMBXSYBE-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.10
Rot. Bonds6

About N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpyrrolidin-3-yl)-2-pyridinyl]benzohydrazide

N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpyrrolidin-3-yl)-2-pyridinyl]benzohydrazide (PubChem CID 169217573) has the molecular formula C26H23FN4O3S and a molecular weight of 490.56 g/mol. Its IUPAC name is N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpyrrolidin-3-yl)-2-pyridinyl]benzohydrazide.

Molecular Properties

Compound NameN'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpyrrolidin-3-yl)-2-pyridinyl]benzohydrazide
PubChem CID169217573
Molecular FormulaC26H23FN4O3S
Molecular Weight490.56 g/mol
Exact Mass490.15
IUPAC NameN'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpyrrolidin-3-yl)-2-pyridinyl]benzohydrazide
SMILESC#CC(=O)N1CCC(c2ccnc(-c3cc(C)cc(C(=O)NNS(=O)c4ccccc4F)c3)c2)C1
InChIInChI=1S/C26H23FN4O3S/c1-3-25(32)31-11-9-19(16-31)18-8-10-28-23(15-18)20-12-17(2)13-21(14-20)26(33)29-30-35(34)24-7-5-4-6-22(24)27/h1,4-8,10,12-15,19,30H,9,11,16H2,2H3,(H,29,33)
InChIKeyZTUATVWMBXSYBE-UHFFFAOYSA-N
XLogP3.10
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

WM-1119
CID 133080719
2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyridin-2-yl)benzohydrazide
CID 134581398
3-[(3R,4R)-1-(1-Benzenesulfonyl-1H-pyrrol-2-ylmethyl)-3,4-dimethyl-piperidin-4-yl]-benzamide
CID 44358923
N'-(benzenesulfonyl)-3-pyridin-2-ylbenzohydrazide
CID 124132171
N'-(2-fluorophenyl)sulfonyl-3-pyridin-2-ylbenzohydrazide
CID 124132172
N'-(benzenesulfonyl)-2-fluoro-5-pyridin-2-ylbenzohydrazide
CID 135298621
N'-(2-fluorophenyl)sulfonyl-3-methyl-5-pyridin-2-ylbenzohydrazide
CID 135298758
N'-(benzenesulfonyl)-3-fluoro-5-pyridin-2-ylbenzohydrazide
CID 135298762
2-fluoro-N'-(2-fluorophenyl)sulfonyl-5-methyl-3-pyridin-2-ylbenzohydrazide
CID 155531041
N'-(2-fluorophenyl)sulfonyl-2-phenylpyridine-4-carbohydrazide
CID 135298623
3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(1-oxidopyridin-1-ium-2-yl)benzohydrazide
CID 155553209
N'-(benzenesulfonyl)-2-phenylpyridine-4-carbohydrazide
CID 135298661

Frequently Asked Questions

What is the IUPAC name of N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpyrrolidin-3-yl)-2-pyridinyl]benzohydrazide?
The IUPAC name of N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpyrrolidin-3-yl)-2-pyridinyl]benzohydrazide (CID 169217573) is N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpyrrolidin-3-yl)-2-pyridinyl]benzohydrazide.
What is the SMILES notation for N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpyrrolidin-3-yl)-2-pyridinyl]benzohydrazide?
The canonical SMILES for N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpyrrolidin-3-yl)-2-pyridinyl]benzohydrazide is C#CC(=O)N1CCC(c2ccnc(-c3cc(C)cc(C(=O)NNS(=O)c4ccccc4F)c3)c2)C1.
What is the InChIKey of N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpyrrolidin-3-yl)-2-pyridinyl]benzohydrazide?
The InChIKey is ZTUATVWMBXSYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3S/c1-3-25(32)31-11-9-19(16-31)18-8-10-28-23(15-18)20-12-17(2)13-21(14-20)26(33)29-30-35(34)24-7-5-4-6-22(24)27/h1,4-8,10,12-15,19,30H,9,11,16H2,2H3,(H,29,33).
What are the key properties of N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpyrrolidin-3-yl)-2-pyridinyl]benzohydrazide?
N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpyrrolidin-3-yl)-2-pyridinyl]benzohydrazide has a molecular weight of 490.56 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpyrrolidin-3-yl)-2-pyridinyl]benzohydrazide is sourced from PubChem (CID 169217573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).