6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C20H18F3N5O2S — CID 66734646

IUPAC6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cccnc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C20H18F3N5O2S/c1-12(20(21,22)23)27-31(29,30)14-7-8-17(26-11-14)18-16(10-24)15-6-3-9-25-19(15)28(18)13-4-2-5-13/h3,6-9,11-13,27H,2,4-5H2,1H3/t12-/m0/s1
InChIKeyMREHBGJPXKHHNI-LBPRGKRZSA-N
MW449.46 g/mol
LogP3.92
Rot. Bonds5

About 6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66734646) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is 6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66734646
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cccnc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C20H18F3N5O2S/c1-12(20(21,22)23)27-31(29,30)14-7-8-17(26-11-14)18-16(10-24)15-6-3-9-25-19(15)28(18)13-4-2-5-13/h3,6-9,11-13,27H,2,4-5H2,1H3/t12-/m0/s1
InChIKeyMREHBGJPXKHHNI-LBPRGKRZSA-N
XLogP3.92
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide 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 6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66734646) is 6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cccnc3n2C2CCC2)nc1)C(F)(F)F.
What is the InChIKey of 6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is MREHBGJPXKHHNI-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c1-12(20(21,22)23)27-31(29,30)14-7-8-17(26-11-14)18-16(10-24)15-6-3-9-25-19(15)28(18)13-4-2-5-13/h3,6-9,11-13,27H,2,4-5H2,1H3/t12-/m0/s1.
What are the key properties of 6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 449.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-1-cyclobutylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66734646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).