1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol

C27H27FN2O5S2 — CID 123510574

IUPAC1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol
SMILESCS(=O)(=O)c1ccc(C(C2CCCC2)C(O)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H27FN2O5S2/c1-36(32,33)22-13-11-19(12-14-22)25(18-7-5-6-8-18)26(31)24-16-20-15-21(28)17-29-27(20)30(24)37(34,35)23-9-3-2-4-10-23/h2-4,9-18,25-26,31H,5-8H2,1H3
InChIKeyOOUMFDGOOJGFAK-UHFFFAOYSA-N
MW542.65 g/mol
LogP4.82
Rot. Bonds7

About 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol

1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol (PubChem CID 123510574) has the molecular formula C27H27FN2O5S2 and a molecular weight of 542.65 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol
PubChem CID123510574
Molecular FormulaC27H27FN2O5S2
Molecular Weight542.65 g/mol
Exact Mass542.13
IUPAC Name1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol
SMILESCS(=O)(=O)c1ccc(C(C2CCCC2)C(O)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H27FN2O5S2/c1-36(32,33)22-13-11-19(12-14-22)25(18-7-5-6-8-18)26(31)24-16-20-15-21(28)17-29-27(20)30(24)37(34,35)23-9-3-2-4-10-23/h2-4,9-18,25-26,31H,5-8H2,1H3
InChIKeyOOUMFDGOOJGFAK-UHFFFAOYSA-N
XLogP4.82
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-(4-Fluorophenyl)-5-(4-(methylsulfonyl)phenyl)pyrimidin-2-yl)(phenyl)methanol
CID 44250139
US10479795, Example 481
CID 132260217
US10479795, Example 488
CID 132260980
US10428104, Example 20
CID 122496936
[3-(4-Fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanol
CID 10573678
[1-(Benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methanol
CID 90666439
[1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl](2-thienyl)methanol
CID 2767904
1-benzyl-3-(1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-3-ol
CID 58172475
(4-fluorophenyl)[1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanol
CID 3776257
1-[1-(Benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]ethanol
CID 90666441
(1-(4-fluorobenzyl)-5-methanesulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl)methanol
CID 22504455
2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methanesulfonyl-phenyl)-ethanol
CID 53251250

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol (CID 123510574) is 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol is CS(=O)(=O)c1ccc(C(C2CCCC2)C(O)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol?
The InChIKey is OOUMFDGOOJGFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5S2/c1-36(32,33)22-13-11-19(12-14-22)25(18-7-5-6-8-18)26(31)24-16-20-15-21(28)17-29-27(20)30(24)37(34,35)23-9-3-2-4-10-23/h2-4,9-18,25-26,31H,5-8H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol?
1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol has a molecular weight of 542.65 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 123510574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).