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

C23H22FN5O3S — CID 118064592

IUPAC4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxamide
SMILESNC(=O)N1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)CC1
InChIInChI=1S/C23H22FN5O3S/c24-17-6-7-20-21(15-29(22(20)12-17)33(31,32)19-4-2-1-3-5-19)16-13-26-28(14-16)18-8-10-27(11-9-18)23(25)30/h1-7,12-15,18H,8-11H2,(H2,25,30)
InChIKeyBUBXQYGUGLZGFT-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.60
Rot. Bonds4

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

4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxamide (PubChem CID 118064592) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxamide
PubChem CID118064592
Molecular FormulaC23H22FN5O3S
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC Name4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxamide
SMILESNC(=O)N1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)CC1
InChIInChI=1S/C23H22FN5O3S/c24-17-6-7-20-21(15-29(22(20)12-17)33(31,32)19-4-2-1-3-5-19)16-13-26-28(14-16)18-8-10-27(11-9-18)23(25)30/h1-7,12-15,18H,8-11H2,(H2,25,30)
InChIKeyBUBXQYGUGLZGFT-UHFFFAOYSA-N
XLogP3.60
TPSA103.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide
CID 121272674
1-[1-(2-fluorophenyl)-1H-indazol-4-yl]-3-(pyridin-4-yl)imidazolidin-2-one
CID 118937702
N-[4-(6-fluoro-1H-indazol-3-yl)phenyl]pyridine-3-sulfonamide
CID 155424832
3-(6-fluoro-1H-indazol-3-yl)-N-pyridin-3-ylbenzenesulfonamide
CID 164620720
N-[3-(6-fluoro-1H-indazol-3-yl)phenyl]pyridine-3-sulfonamide
CID 155424836
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
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
US11787780, Example 117
CID 163429989
US11787780, Example 13
CID 163518189
US11787780, Example 12
CID 163518190
US11787780, Example 124
CID 163625856

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxamide (CID 118064592) is 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxamide is NC(=O)N1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)CC1.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxamide?
The InChIKey is BUBXQYGUGLZGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c24-17-6-7-20-21(15-29(22(20)12-17)33(31,32)19-4-2-1-3-5-19)16-13-26-28(14-16)18-8-10-27(11-9-18)23(25)30/h1-7,12-15,18H,8-11H2,(H2,25,30).
What are the key properties of 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxamide?
4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 118064592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).