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

C21H18FN5O3S — CID 118060632

IUPAC3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxamide
SMILESNC(=O)N1CC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)C1
InChIInChI=1S/C21H18FN5O3S/c22-15-6-7-18-19(14-9-24-26(10-14)16-11-25(12-16)21(23)28)13-27(20(18)8-15)31(29,30)17-4-2-1-3-5-17/h1-10,13,16H,11-12H2,(H2,23,28)
InChIKeyBIKSAOYRLAUMKU-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.82
Rot. Bonds4

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

3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxamide (PubChem CID 118060632) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxamide
PubChem CID118060632
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC Name3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxamide
SMILESNC(=O)N1CC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)C1
InChIInChI=1S/C21H18FN5O3S/c22-15-6-7-18-19(14-9-24-26(10-14)16-11-25(12-16)21(23)28)13-27(20(18)8-15)31(29,30)17-4-2-1-3-5-17/h1-10,13,16H,11-12H2,(H2,23,28)
InChIKeyBIKSAOYRLAUMKU-UHFFFAOYSA-N
XLogP2.82
TPSA103.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylcyclobutane-1-carboxamide
CID 118060230
1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 118065096
2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]acetamide
CID 118060424
1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole
CID 118064883
2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid
CID 118064766
1-[4-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]piperazin-1-yl]ethanone
CID 118060143
1-(benzenesulfonyl)-6-(4-fluorophenyl)-3-pyridin-3-ylindole
CID 67843534
1-(benzenesulfonyl)-6-fluoro-3-(6-piperidin-1-yl-3-pyridinyl)indole
CID 162101082
7-(benzenesulfonyl)-3-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-c]pyridazine
CID 167220168
N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]methanesulfonamide
CID 118060438
N'-[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]ethane-1,2-diamine
CID 118293137
1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 141371571

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxamide?
The IUPAC name of 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxamide (CID 118060632) is 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxamide.
What is the SMILES notation for 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxamide?
The canonical SMILES for 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxamide is NC(=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]azetidine-1-carboxamide?
The InChIKey is BIKSAOYRLAUMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c22-15-6-7-18-19(14-9-24-26(10-14)16-11-25(12-16)21(23)28)13-27(20(18)8-15)31(29,30)17-4-2-1-3-5-17/h1-10,13,16H,11-12H2,(H2,23,28).
What are the key properties of 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxamide?
3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 2.82, 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]azetidine-1-carboxamide is sourced from PubChem (CID 118060632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).