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

C23H21FN4O3S — CID 118060230

IUPAC3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylcyclobutane-1-carboxamide
SMILESCNC(=O)C1CC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)C1
InChIInChI=1S/C23H21FN4O3S/c1-25-23(29)15-9-18(10-15)27-13-16(12-26-27)21-14-28(22-11-17(24)7-8-20(21)22)32(30,31)19-5-3-2-4-6-19/h2-8,11-15,18H,9-10H2,1H3,(H,25,29)
InChIKeyYAJSTUXFVRTQKA-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.58
Rot. Bonds5

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

3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylcyclobutane-1-carboxamide (PubChem CID 118060230) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylcyclobutane-1-carboxamide
PubChem CID118060230
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylcyclobutane-1-carboxamide
SMILESCNC(=O)C1CC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)C1
InChIInChI=1S/C23H21FN4O3S/c1-25-23(29)15-9-18(10-15)27-13-16(12-26-27)21-14-28(22-11-17(24)7-8-20(21)22)32(30,31)19-5-3-2-4-6-19/h2-8,11-15,18H,9-10H2,1H3,(H,25,29)
InChIKeyYAJSTUXFVRTQKA-UHFFFAOYSA-N
XLogP3.58
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.58
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]azetidine-1-carboxamide
CID 118060632
1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole
CID 118064883
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]ethylcarbamic acid
CID 118064766
2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]acetamide
CID 118060424
1-[4-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]piperazin-1-yl]ethanone
CID 118060143
N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]methanesulfonamide
CID 118060438
1-(benzenesulfonyl)-6-fluoro-3-(6-piperidin-1-yl-3-pyridinyl)indole
CID 162101082
1-(benzenesulfonyl)-6-(4-fluorophenyl)-3-pyridin-3-ylindole
CID 67843534
N'-[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]ethane-1,2-diamine
CID 118293137
ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride
CID 118292990
1-chloroethyl 4-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]-(1-chloroethoxycarbonyl)amino]piperidine-1-carboxylate
CID 118293073

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylcyclobutane-1-carboxamide?
The IUPAC name of 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylcyclobutane-1-carboxamide (CID 118060230) is 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylcyclobutane-1-carboxamide is CNC(=O)C1CC(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-methylcyclobutane-1-carboxamide?
The InChIKey is YAJSTUXFVRTQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-25-23(29)15-9-18(10-15)27-13-16(12-26-27)21-14-28(22-11-17(24)7-8-20(21)22)32(30,31)19-5-3-2-4-6-19/h2-8,11-15,18H,9-10H2,1H3,(H,25,29).
What are the key properties of 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylcyclobutane-1-carboxamide?
3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylcyclobutane-1-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 3.58, 5 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-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 118060230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).