(3S)-5-fluoro-3-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine

C25H27FN2O3S — CID 162398423

IUPAC(3S)-5-fluoro-3-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(C)cc(C[C@]2(C)CN(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc32)cc1C
InChIInChI=1S/C25H27FN2O3S/c1-16-6-8-21(9-7-16)32(29,30)28-15-25(4,22-12-20(26)14-27-24(22)28)13-19-10-17(2)23(31-5)18(3)11-19/h6-12,14H,13,15H2,1-5H3/t25-/m1/s1
InChIKeyQRYNDWICTHSPRK-RUZDIDTESA-N
MW454.57 g/mol
LogP4.86
Rot. Bonds5

About (3S)-5-fluoro-3-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine

(3S)-5-fluoro-3-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine (PubChem CID 162398423) has the molecular formula C25H27FN2O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is (3S)-5-fluoro-3-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name(3S)-5-fluoro-3-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine
PubChem CID162398423
Molecular FormulaC25H27FN2O3S
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC Name(3S)-5-fluoro-3-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(C)cc(C[C@]2(C)CN(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc32)cc1C
InChIInChI=1S/C25H27FN2O3S/c1-16-6-8-21(9-7-16)32(29,30)28-15-25(4,22-12-20(26)14-27-24(22)28)13-19-10-17(2)23(31-5)18(3)11-19/h6-12,14H,13,15H2,1-5H3/t25-/m1/s1
InChIKeyQRYNDWICTHSPRK-RUZDIDTESA-N
XLogP4.86
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-fluoro-3-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine?
The IUPAC name of (3S)-5-fluoro-3-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine (CID 162398423) is (3S)-5-fluoro-3-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for (3S)-5-fluoro-3-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for (3S)-5-fluoro-3-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine is COc1c(C)cc(C[C@]2(C)CN(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc32)cc1C.
What is the InChIKey of (3S)-5-fluoro-3-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine?
The InChIKey is QRYNDWICTHSPRK-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27FN2O3S/c1-16-6-8-21(9-7-16)32(29,30)28-15-25(4,22-12-20(26)14-27-24(22)28)13-19-10-17(2)23(31-5)18(3)11-19/h6-12,14H,13,15H2,1-5H3/t25-/m1/s1.
What are the key properties of (3S)-5-fluoro-3-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine?
(3S)-5-fluoro-3-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine has a molecular weight of 454.57 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-fluoro-3-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162398423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).