1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

C26H24N4O2S — CID 139415970

IUPAC1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCNC1CC(n2cc(C#N)c3ccc(-c4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4)nc32)C1
InChIInChI=1S/C26H24N4O2S/c1-28-21-13-22(14-21)30-16-20(15-27)24-11-12-25(29-26(24)30)19-5-3-17(4-6-19)18-7-9-23(10-8-18)33(2,31)32/h3-12,16,21-22,28H,13-14H2,1-2H3
InChIKeyPJRNFIWCJVURBX-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.57
Rot. Bonds5

About 1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 139415970) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID139415970
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCNC1CC(n2cc(C#N)c3ccc(-c4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4)nc32)C1
InChIInChI=1S/C26H24N4O2S/c1-28-21-13-22(14-21)30-16-20(15-27)24-11-12-25(29-26(24)30)19-5-3-17(4-6-19)18-7-9-23(10-8-18)33(2,31)32/h3-12,16,21-22,28H,13-14H2,1-2H3
InChIKeyPJRNFIWCJVURBX-UHFFFAOYSA-N
XLogP4.57
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 139415970) is 1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is CNC1CC(n2cc(C#N)c3ccc(-c4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4)nc32)C1.
What is the InChIKey of 1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is PJRNFIWCJVURBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-28-21-13-22(14-21)30-16-20(15-27)24-11-12-25(29-26(24)30)19-5-3-17(4-6-19)18-7-9-23(10-8-18)33(2,31)32/h3-12,16,21-22,28H,13-14H2,1-2H3.
What are the key properties of 1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 456.57 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 139415970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).