3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylazetidine-1-carboxamide

C22H20FN5O3S — CID 118060711

IUPAC3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylazetidine-1-carboxamide
SMILESCNC(=O)N1CC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)C1
InChIInChI=1S/C22H20FN5O3S/c1-24-22(29)26-12-17(13-26)27-11-15(10-25-27)20-14-28(21-9-16(23)7-8-19(20)21)32(30,31)18-5-3-2-4-6-18/h2-11,14,17H,12-13H2,1H3,(H,24,29)
InChIKeyCQLMEOYTWNBGAH-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.08
Rot. Bonds4

About 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylazetidine-1-carboxamide

3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylazetidine-1-carboxamide (PubChem CID 118060711) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylazetidine-1-carboxamide
PubChem CID118060711
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC Name3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylazetidine-1-carboxamide
SMILESCNC(=O)N1CC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)C1
InChIInChI=1S/C22H20FN5O3S/c1-24-22(29)26-12-17(13-26)27-11-15(10-25-27)20-14-28(21-9-16(23)7-8-19(20)21)32(30,31)18-5-3-2-4-6-18/h2-11,14,17H,12-13H2,1H3,(H,24,29)
InChIKeyCQLMEOYTWNBGAH-UHFFFAOYSA-N
XLogP3.08
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopentyl-N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide
CID 16665449
1-cyclopentyl-N-[(2S)-1-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]propan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide
CID 57690900
3-[[(2S,4R)-2-(benzenesulfonamidomethyl)-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 68282984
3-[[(2S,4R)-4-fluoro-2-[[(3-fluorophenyl)sulfonylamino]methyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 68284030
N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 71726624
3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine
CID 162773044
2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine
CID 166627455
N-[[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]methyl]-N-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]acetamide
CID 145950039
4-[5-(1H-indol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 135434049
3-({(2S,4R)-4-Fluoro-2-[(2-fluoro-benzenesulfonylamino)-methyl]-pyrrolidine-1-carbonyl}-amino)-indole-1-carboxylic acid amide
CID 71009607
1-[1-(ethylsulfonyl)azetidin-3-yl]-3-[1-(2-fluorophenyl)-1H-indazol-4-yl]imidazolidin-2-one
CID 118937530
US9783527, Example 283
CID 118937535

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylazetidine-1-carboxamide?
The IUPAC name of 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylazetidine-1-carboxamide (CID 118060711) is 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylazetidine-1-carboxamide.
What is the SMILES notation for 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylazetidine-1-carboxamide?
The canonical SMILES for 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylazetidine-1-carboxamide is CNC(=O)N1CC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)C1.
What is the InChIKey of 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylazetidine-1-carboxamide?
The InChIKey is CQLMEOYTWNBGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c1-24-22(29)26-12-17(13-26)27-11-15(10-25-27)20-14-28(21-9-16(23)7-8-19(20)21)32(30,31)18-5-3-2-4-6-18/h2-11,14,17H,12-13H2,1H3,(H,24,29).
What are the key properties of 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylazetidine-1-carboxamide?
3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylazetidine-1-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylazetidine-1-carboxamide is sourced from PubChem (CID 118060711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).