4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride

C53H58ClF3N18O3SSi — CID 161451137

About 4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride

4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride (PubChem CID 161451137) has the molecular formula C53H58ClF3N18O3SSi and a molecular weight of 1147.77 g/mol. Its IUPAC name is 4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride
• PubChem CID: 161451137
• Molecular Formula: C53H58ClF3N18O3SSi
• Molecular Weight: 1147.77 g/mol
• Exact Mass: 1146.41
• IUPAC Name: 4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride
• SMILES: CCS(=O)(=O)N1CC(CF)(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)C1.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CF)CNC4)c3)c(C#N)cnc21.Cl.N#Cc1cnc2[nH]ccc2c1-c1cnn(C2(CF)CNC2)c1
• InChI: InChI=1S/C21H27FN6OSi.C17H17FN6O2S.C15H13FN6.ClH/c1-30(2,3)7-6-29-15-27-5-4-18-19(16(8-23)9-25-20(18)27)17-10-26-28(11-17)21(12-22)13-24-14-21;1-2-27(25,26)23-10-17(9-18,11-23)24-8-13(7-22-24)15-12(5-19)6-21-16-14(15)3-4-20-16;16-7-15(8-18-9-15)22-6-11(5-21-22)13-10(3-17)4-20-14-12(13)1-2-19-14;/h4-5,9-11,24H,6-7,12-15H2,1-3H3;3-4,6-8H,2,9-11H2,1H3,(H,20,21);1-2,4-6,18H,7-9H2,(H,19,20);1H
• InChIKey: IJGRYMDRFAKXBM-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 270.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.77
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride?

The IUPAC name of 4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride (CID 161451137) is 4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride.

What is the SMILES notation for 4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride?

The canonical SMILES for 4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride is CCS(=O)(=O)N1CC(CF)(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)C1.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CF)CNC4)c3)c(C#N)cnc21.Cl.N#Cc1cnc2[nH]ccc2c1-c1cnn(C2(CF)CNC2)c1.

What is the InChIKey of 4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride?

The InChIKey is IJGRYMDRFAKXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6OSi.C17H17FN6O2S.C15H13FN6.ClH/c1-30(2,3)7-6-29-15-27-5-4-18-19(16(8-23)9-25-20(18)27)17-10-26-28(11-17)21(12-22)13-24-14-21;1-2-27(25,26)23-10-17(9-18,11-23)24-8-13(7-22-24)15-12(5-19)6-21-16-14(15)3-4-20-16;16-7-15(8-18-9-15)22-6-11(5-21-22)13-10(3-17)4-20-14-12(13)1-2-19-14;/h4-5,9-11,24H,6-7,12-15H2,1-3H3;3-4,6-8H,2,9-11H2,1H3,(H,20,21);1-2,4-6,18H,7-9H2,(H,19,20);1H.

What are the key properties of 4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride?

4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride has a molecular weight of 1147.77 g/mol, XLogP of 6.97, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 161451137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).