4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C25H23ClFN3O2S — CID 90054318

IUPAC4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(C4(F)CCNCC4)cc3)cc3c(Cl)ccnc32)cc1
InChIInChI=1S/C25H23ClFN3O2S/c1-17-2-8-20(9-3-17)33(31,32)30-23(16-21-22(26)10-13-29-24(21)30)18-4-6-19(7-5-18)25(27)11-14-28-15-12-25/h2-10,13,16,28H,11-12,14-15H2,1H3
InChIKeyAFCIOWPREAXCCP-UHFFFAOYSA-N
MW484.00 g/mol
LogP5.45
Rot. Bonds4

About 4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90054318) has the molecular formula C25H23ClFN3O2S and a molecular weight of 484.00 g/mol. Its IUPAC name is 4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90054318
Molecular FormulaC25H23ClFN3O2S
Molecular Weight484.00 g/mol
Exact Mass483.12
IUPAC Name4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(C4(F)CCNCC4)cc3)cc3c(Cl)ccnc32)cc1
InChIInChI=1S/C25H23ClFN3O2S/c1-17-2-8-20(9-3-17)33(31,32)30-23(16-21-22(26)10-13-29-24(21)30)18-4-6-19(7-5-18)25(27)11-14-28-15-12-25/h2-10,13,16,28H,11-12,14-15H2,1H3
InChIKeyAFCIOWPREAXCCP-UHFFFAOYSA-N
XLogP5.45
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-(5-fluoro-1H-pyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 164572996
4-chloro-2-(1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 141080529
4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine
CID 90054292
tert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate
CID 90412684
4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine
CID 118537751
1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67002761
5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
CID 177130203
4-chloro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 90054272
1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67002720
2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine
CID 68995217
3-methyl-10-(4-methylphenyl)sulfonyl-11-quinoxalin-6-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67362613
4-chloro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 11638352

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90054318) is 4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2c(-c3ccc(C4(F)CCNCC4)cc3)cc3c(Cl)ccnc32)cc1.
What is the InChIKey of 4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is AFCIOWPREAXCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O2S/c1-17-2-8-20(9-3-17)33(31,32)30-23(16-21-22(26)10-13-29-24(21)30)18-4-6-19(7-5-18)25(27)11-14-28-15-12-25/h2-10,13,16,28H,11-12,14-15H2,1H3.
What are the key properties of 4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 484.00 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(4-fluoropiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90054318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).