1-[[2,5-bis(methylsulfonyl)phenyl]methyl]-7-(4-fluorophenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine

C24H23FN2O4S2 — CID 68818051

IUPAC1-[[2,5-bis(methylsulfonyl)phenyl]methyl]-7-(4-fluorophenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine
SMILESCc1c(C)n(Cc2cc(S(C)(=O)=O)ccc2S(C)(=O)=O)c2c(-c3ccc(F)cc3)nccc12
InChIInChI=1S/C24H23FN2O4S2/c1-15-16(2)27(14-18-13-20(32(3,28)29)9-10-22(18)33(4,30)31)24-21(15)11-12-26-23(24)17-5-7-19(25)8-6-17/h5-13H,14H2,1-4H3
InChIKeyWHMJNQROLLDMDB-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.31
Rot. Bonds5

About 1-[[2,5-bis(methylsulfonyl)phenyl]methyl]-7-(4-fluorophenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine

1-[[2,5-bis(methylsulfonyl)phenyl]methyl]-7-(4-fluorophenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine (PubChem CID 68818051) has the molecular formula C24H23FN2O4S2 and a molecular weight of 486.59 g/mol. Its IUPAC name is 1-[[2,5-bis(methylsulfonyl)phenyl]methyl]-7-(4-fluorophenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-[[2,5-bis(methylsulfonyl)phenyl]methyl]-7-(4-fluorophenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine
PubChem CID68818051
Molecular FormulaC24H23FN2O4S2
Molecular Weight486.59 g/mol
Exact Mass486.11
IUPAC Name1-[[2,5-bis(methylsulfonyl)phenyl]methyl]-7-(4-fluorophenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine
SMILESCc1c(C)n(Cc2cc(S(C)(=O)=O)ccc2S(C)(=O)=O)c2c(-c3ccc(F)cc3)nccc12
InChIInChI=1S/C24H23FN2O4S2/c1-15-16(2)27(14-18-13-20(32(3,28)29)9-10-22(18)33(4,30)31)24-21(15)11-12-26-23(24)17-5-7-19(25)8-6-17/h5-13H,14H2,1-4H3
InChIKeyWHMJNQROLLDMDB-UHFFFAOYSA-N
XLogP4.31
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-bis(methylsulfonyl)phenyl]methyl]-7-(4-fluorophenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine?
The IUPAC name of 1-[[2,5-bis(methylsulfonyl)phenyl]methyl]-7-(4-fluorophenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine (CID 68818051) is 1-[[2,5-bis(methylsulfonyl)phenyl]methyl]-7-(4-fluorophenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine.
What is the SMILES notation for 1-[[2,5-bis(methylsulfonyl)phenyl]methyl]-7-(4-fluorophenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine?
The canonical SMILES for 1-[[2,5-bis(methylsulfonyl)phenyl]methyl]-7-(4-fluorophenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine is Cc1c(C)n(Cc2cc(S(C)(=O)=O)ccc2S(C)(=O)=O)c2c(-c3ccc(F)cc3)nccc12.
What is the InChIKey of 1-[[2,5-bis(methylsulfonyl)phenyl]methyl]-7-(4-fluorophenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine?
The InChIKey is WHMJNQROLLDMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4S2/c1-15-16(2)27(14-18-13-20(32(3,28)29)9-10-22(18)33(4,30)31)24-21(15)11-12-26-23(24)17-5-7-19(25)8-6-17/h5-13H,14H2,1-4H3.
What are the key properties of 1-[[2,5-bis(methylsulfonyl)phenyl]methyl]-7-(4-fluorophenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine?
1-[[2,5-bis(methylsulfonyl)phenyl]methyl]-7-(4-fluorophenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine has a molecular weight of 486.59 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-bis(methylsulfonyl)phenyl]methyl]-7-(4-fluorophenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine is sourced from PubChem (CID 68818051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).