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

C27H27FN2O4S2 — CID 123796541

IUPAC1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfinylphenyl)ethanol
SMILESCS(=O)c1ccc(C(C2CCCC2)C(O)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H27FN2O4S2/c1-35(32)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)36(33,34)23-9-3-2-4-10-23/h2-4,9-18,25-26,31H,5-8H2,1H3
InChIKeyDMIJPUHNVMFVGT-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.16
Rot. Bonds7

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

1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfinylphenyl)ethanol (PubChem CID 123796541) has the molecular formula C27H27FN2O4S2 and a molecular weight of 526.66 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfinylphenyl)ethanol.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfinylphenyl)ethanol
PubChem CID123796541
Molecular FormulaC27H27FN2O4S2
Molecular Weight526.66 g/mol
Exact Mass526.14
IUPAC Name1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfinylphenyl)ethanol
SMILESCS(=O)c1ccc(C(C2CCCC2)C(O)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H27FN2O4S2/c1-35(32)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)36(33,34)23-9-3-2-4-10-23/h2-4,9-18,25-26,31H,5-8H2,1H3
InChIKeyDMIJPUHNVMFVGT-UHFFFAOYSA-N
XLogP5.16
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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-methylsulfinylphenyl)ethanol?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfinylphenyl)ethanol (CID 123796541) is 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfinylphenyl)ethanol.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfinylphenyl)ethanol?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfinylphenyl)ethanol is CS(=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-methylsulfinylphenyl)ethanol?
The InChIKey is DMIJPUHNVMFVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4S2/c1-35(32)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)36(33,34)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-methylsulfinylphenyl)ethanol?
1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfinylphenyl)ethanol has a molecular weight of 526.66 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylsulfinylphenyl)ethanol is sourced from PubChem (CID 123796541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).