3-methyl-4-[[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]methyl]benzonitrile

C23H22F3N5S — CID 134171078

About 3-methyl-4-[[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]methyl]benzonitrile

3-methyl-4-[[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]methyl]benzonitrile (PubChem CID 134171078) has the molecular formula C23H22F3N5S and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-methyl-4-[[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-methyl-4-[[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]methyl]benzonitrile
• PubChem CID: 134171078
• Molecular Formula: C23H22F3N5S
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.15
• IUPAC Name: 3-methyl-4-[[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]methyl]benzonitrile
• SMILES: Cc1cc(C(F)(F)F)nc(N2Cc3sc(Cc4ccc(C#N)cc4C)nc3C2C(C)C)n1
• InChI: InChI=1S/C23H22F3N5S/c1-12(2)21-20-17(11-31(21)22-28-14(4)8-18(29-22)23(24,25)26)32-19(30-20)9-16-6-5-15(10-27)7-13(16)3/h5-8,12,21H,9,11H2,1-4H3
• InChIKey: BDDZNPHHDCVUST-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 65.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]methyl]benzonitrile?

The IUPAC name of 3-methyl-4-[[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]methyl]benzonitrile (CID 134171078) is 3-methyl-4-[[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]methyl]benzonitrile.

What is the SMILES notation for 3-methyl-4-[[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]methyl]benzonitrile?

The canonical SMILES for 3-methyl-4-[[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]methyl]benzonitrile is Cc1cc(C(F)(F)F)nc(N2Cc3sc(Cc4ccc(C#N)cc4C)nc3C2C(C)C)n1.

What is the InChIKey of 3-methyl-4-[[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]methyl]benzonitrile?

The InChIKey is BDDZNPHHDCVUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5S/c1-12(2)21-20-17(11-31(21)22-28-14(4)8-18(29-22)23(24,25)26)32-19(30-20)9-16-6-5-15(10-27)7-13(16)3/h5-8,12,21H,9,11H2,1-4H3.

What are the key properties of 3-methyl-4-[[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]methyl]benzonitrile?

3-methyl-4-[[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]methyl]benzonitrile has a molecular weight of 457.53 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 134171078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).