4-[5-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide

C22H18F3N5O2S — CID 66734378

IUPAC4-[5-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide
SMILESCc1ncc2c(C#N)c(-c3ccc(S(=O)(=O)NC(C)(C)C(F)(F)F)cc3)n(C3=CC=C3)c2n1
InChIInChI=1S/C22H18F3N5O2S/c1-13-27-12-18-17(11-26)19(30(20(18)28-13)15-5-4-6-15)14-7-9-16(10-8-14)33(31,32)29-21(2,3)22(23,24)25/h4-10,12,29H,1-3H3
InChIKeyBRLCQHORKMYOKN-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.31
Rot. Bonds5

About 4-[5-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide

4-[5-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide (PubChem CID 66734378) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is 4-[5-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[5-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide
PubChem CID66734378
Molecular FormulaC22H18F3N5O2S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC Name4-[5-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide
SMILESCc1ncc2c(C#N)c(-c3ccc(S(=O)(=O)NC(C)(C)C(F)(F)F)cc3)n(C3=CC=C3)c2n1
InChIInChI=1S/C22H18F3N5O2S/c1-13-27-12-18-17(11-26)19(30(20(18)28-13)15-5-4-6-15)14-7-9-16(10-8-14)33(31,32)29-21(2,3)22(23,24)25/h4-10,12,29H,1-3H3
InChIKeyBRLCQHORKMYOKN-UHFFFAOYSA-N
XLogP4.31
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide 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-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-[5-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide (CID 66734378) is 4-[5-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[5-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[5-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide is Cc1ncc2c(C#N)c(-c3ccc(S(=O)(=O)NC(C)(C)C(F)(F)F)cc3)n(C3=CC=C3)c2n1.
What is the InChIKey of 4-[5-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?
The InChIKey is BRLCQHORKMYOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c1-13-27-12-18-17(11-26)19(30(20(18)28-13)15-5-4-6-15)14-7-9-16(10-8-14)33(31,32)29-21(2,3)22(23,24)25/h4-10,12,29H,1-3H3.
What are the key properties of 4-[5-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?
4-[5-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide has a molecular weight of 473.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-7-(cyclobutadienyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 66734378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).