3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile

C23H22FN9 — CID 162349396

About 3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile

3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile (PubChem CID 162349396) has the molecular formula C23H22FN9 and a molecular weight of 443.49 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
• PubChem CID: 162349396
• Molecular Formula: C23H22FN9
• Molecular Weight: 443.49 g/mol
• Exact Mass: 443.20
• IUPAC Name: 3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
• SMILES: Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cc4n(n3)C(C)(C)CC4F)nn2)nc(N)n1
• InChI: InChI=1S/C23H22FN9/c1-13-14(10-25)5-4-6-16(13)18-8-19(28-22(26)27-18)20-12-32(31-29-20)11-15-7-21-17(24)9-23(2,3)33(21)30-15/h4-8,12,17H,9,11H2,1-3H3,(H2,26,27,28)
• InChIKey: LHWJUJHRZLQYJQ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 124.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.49
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile?

The IUPAC name of 3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile (CID 162349396) is 3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile.

What is the SMILES notation for 3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile?

The canonical SMILES for 3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cc4n(n3)C(C)(C)CC4F)nn2)nc(N)n1.

What is the InChIKey of 3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile?

The InChIKey is LHWJUJHRZLQYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN9/c1-13-14(10-25)5-4-6-16(13)18-8-19(28-22(26)27-18)20-12-32(31-29-20)11-15-7-21-17(24)9-23(2,3)33(21)30-15/h4-8,12,17H,9,11H2,1-3H3,(H2,26,27,28).

What are the key properties of 3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile?

3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile has a molecular weight of 443.49 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile is sourced from PubChem (CID 162349396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).