4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide

C30H29N5O2S — CID 66735480

IUPAC4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide
SMILESCN(Cc1ccccc1)c1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)(C)C)cc1)n2C1=CC=C1
InChIInChI=1S/C30H29N5O2S/c1-30(2,3)33-38(36,37)25-15-13-22(14-16-25)28-27(18-31)26-17-24(34(4)20-21-9-6-5-7-10-21)19-32-29(26)35(28)23-11-8-12-23/h5-17,19,33H,20H2,1-4H3
InChIKeyKTMRHNUVUBEGCI-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.70
Rot. Bonds7

About 4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide

4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide (PubChem CID 66735480) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is 4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide
PubChem CID66735480
Molecular FormulaC30H29N5O2S
Molecular Weight523.66 g/mol
Exact Mass523.20
IUPAC Name4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide
SMILESCN(Cc1ccccc1)c1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)(C)C)cc1)n2C1=CC=C1
InChIInChI=1S/C30H29N5O2S/c1-30(2,3)33-38(36,37)25-15-13-22(14-16-25)28-27(18-31)26-17-24(34(4)20-21-9-6-5-7-10-21)19-32-29(26)35(28)23-11-8-12-23/h5-17,19,33H,20H2,1-4H3
InChIKeyKTMRHNUVUBEGCI-UHFFFAOYSA-N
XLogP5.70
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide (CID 66735480) is 4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide is CN(Cc1ccccc1)c1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)(C)C)cc1)n2C1=CC=C1.
What is the InChIKey of 4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide?
The InChIKey is KTMRHNUVUBEGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S/c1-30(2,3)33-38(36,37)25-15-13-22(14-16-25)28-27(18-31)26-17-24(34(4)20-21-9-6-5-7-10-21)19-32-29(26)35(28)23-11-8-12-23/h5-17,19,33H,20H2,1-4H3.
What are the key properties of 4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide?
4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide has a molecular weight of 523.66 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 66735480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).