1-[(3S,4Z)-3-fluoro-4-[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]iminopyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile

C21H19FN6O2S — CID 170787649

About 1-[(3S,4Z)-3-fluoro-4-[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]iminopyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile

1-[(3S,4Z)-3-fluoro-4-[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]iminopyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile (PubChem CID 170787649) has the molecular formula C21H19FN6O2S and a molecular weight of 438.49 g/mol. Its IUPAC name is 1-[(3S,4Z)-3-fluoro-4-[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]iminopyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[(3S,4Z)-3-fluoro-4-[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]iminopyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile
• PubChem CID: 170787649
• Molecular Formula: C21H19FN6O2S
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.13
• IUPAC Name: 1-[(3S,4Z)-3-fluoro-4-[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]iminopyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile
• SMILES: Cc1cc(C)c(-n2cc3sc(/N=C4/CN(C(=O)C5(C#N)CC5)C[C@@H]4F)nc3n2)c(O)c1
• InChI: InChI=1S/C21H19FN6O2S/c1-11-5-12(2)17(15(29)6-11)28-9-16-18(26-28)25-20(31-16)24-14-8-27(7-13(14)22)19(30)21(10-23)3-4-21/h5-6,9,13,29H,3-4,7-8H2,1-2H3/b24-14-/t13-/m0/s1
• InChIKey: YIQQFEXZNMIHTJ-VSTYNWQHSA-N
• XLogP: 3.36
• TPSA: 107.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4Z)-3-fluoro-4-[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]iminopyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[(3S,4Z)-3-fluoro-4-[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]iminopyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile (CID 170787649) is 1-[(3S,4Z)-3-fluoro-4-[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]iminopyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[(3S,4Z)-3-fluoro-4-[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]iminopyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[(3S,4Z)-3-fluoro-4-[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]iminopyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile is Cc1cc(C)c(-n2cc3sc(/N=C4/CN(C(=O)C5(C#N)CC5)C[C@@H]4F)nc3n2)c(O)c1.

What is the InChIKey of 1-[(3S,4Z)-3-fluoro-4-[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]iminopyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile?

The InChIKey is YIQQFEXZNMIHTJ-VSTYNWQHSA-N. The full InChI is InChI=1S/C21H19FN6O2S/c1-11-5-12(2)17(15(29)6-11)28-9-16-18(26-28)25-20(31-16)24-14-8-27(7-13(14)22)19(30)21(10-23)3-4-21/h5-6,9,13,29H,3-4,7-8H2,1-2H3/b24-14-/t13-/m0/s1.

What are the key properties of 1-[(3S,4Z)-3-fluoro-4-[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]iminopyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile?

1-[(3S,4Z)-3-fluoro-4-[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]iminopyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile has a molecular weight of 438.49 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4Z)-3-fluoro-4-[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]iminopyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 170787649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).