6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine

C26H26F2N4O2S — CID 162736419

IUPAC6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine
SMILESCc1nc(-c2cc(F)c(N3CCNCC3)cc2F)cc2c1cc(-c1ccc(S(C)(=O)=O)cc1)n2C
InChIInChI=1S/C26H26F2N4O2S/c1-16-19-13-24(17-4-6-18(7-5-17)35(3,33)34)31(2)25(19)15-23(30-16)20-12-22(28)26(14-21(20)27)32-10-8-29-9-11-32/h4-7,12-15,29H,8-11H2,1-3H3
InChIKeyJEQAUECLGDDWTB-UHFFFAOYSA-N
MW496.58 g/mol
LogP4.31
Rot. Bonds4

About 6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine

6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine (PubChem CID 162736419) has the molecular formula C26H26F2N4O2S and a molecular weight of 496.58 g/mol. Its IUPAC name is 6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine
PubChem CID162736419
Molecular FormulaC26H26F2N4O2S
Molecular Weight496.58 g/mol
Exact Mass496.17
IUPAC Name6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine
SMILESCc1nc(-c2cc(F)c(N3CCNCC3)cc2F)cc2c1cc(-c1ccc(S(C)(=O)=O)cc1)n2C
InChIInChI=1S/C26H26F2N4O2S/c1-16-19-13-24(17-4-6-18(7-5-17)35(3,33)34)31(2)25(19)15-23(30-16)20-12-22(28)26(14-21(20)27)32-10-8-29-9-11-32/h4-7,12-15,29H,8-11H2,1-3H3
InChIKeyJEQAUECLGDDWTB-UHFFFAOYSA-N
XLogP4.31
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol
CID 162736415
1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol
CID 162736435
4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane
CID 162736287
4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol
CID 162736408
1,4-dimethyl-2-(3-methylsulfonylphenyl)-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolo[3,2-c]pyridine
CID 162736348
3-[(1R)-5-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2,2-dimethylpropan-1-ol
CID 175694502
3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline
CID 22503454
4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide
CID 162736410
4-(4-fluoro-3-piperazin-1-ylphenyl)-2-methyl-1,3-oxazole
CID 20785282
6-chloro-1-cyclopropyl-4-methyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine
CID 162736463
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(4,5-difluoro-2-methylphenyl)piperazine
CID 84782277

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine?
The IUPAC name of 6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine (CID 162736419) is 6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine?
The canonical SMILES for 6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine is Cc1nc(-c2cc(F)c(N3CCNCC3)cc2F)cc2c1cc(-c1ccc(S(C)(=O)=O)cc1)n2C.
What is the InChIKey of 6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine?
The InChIKey is JEQAUECLGDDWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O2S/c1-16-19-13-24(17-4-6-18(7-5-17)35(3,33)34)31(2)25(19)15-23(30-16)20-12-22(28)26(14-21(20)27)32-10-8-29-9-11-32/h4-7,12-15,29H,8-11H2,1-3H3.
What are the key properties of 6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine?
6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine has a molecular weight of 496.58 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 162736419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).