1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile;ethane

C24H27BrF3N5 — CID 142914805

About 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile;ethane

1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile;ethane (PubChem CID 142914805) has the molecular formula C24H27BrF3N5 and a molecular weight of 522.41 g/mol. Its IUPAC name is 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile;ethane.

Molecular Properties

• Compound Name: 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile;ethane
• PubChem CID: 142914805
• Molecular Formula: C24H27BrF3N5
• Molecular Weight: 522.41 g/mol
• Exact Mass: 521.14
• IUPAC Name: 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile;ethane
• SMILES: CC.Cc1nc(N2CCCC(C#N)C2)c2c(C)c(C)n(-c3ccc(C(F)(F)F)cc3Br)c2n1
• InChI: InChI=1S/C22H21BrF3N5.C2H6/c1-12-13(2)31(18-7-6-16(9-17(18)23)22(24,25)26)21-19(12)20(28-14(3)29-21)30-8-4-5-15(10-27)11-30;1-2/h6-7,9,15H,4-5,8,11H2,1-3H3;1-2H3
• InChIKey: FOXSDUQFZRYRCX-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 57.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.41
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile;ethane?

The IUPAC name of 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile;ethane (CID 142914805) is 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile;ethane.

What is the SMILES notation for 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile;ethane?

The canonical SMILES for 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile;ethane is CC.Cc1nc(N2CCCC(C#N)C2)c2c(C)c(C)n(-c3ccc(C(F)(F)F)cc3Br)c2n1.

What is the InChIKey of 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile;ethane?

The InChIKey is FOXSDUQFZRYRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3N5.C2H6/c1-12-13(2)31(18-7-6-16(9-17(18)23)22(24,25)26)21-19(12)20(28-14(3)29-21)30-8-4-5-15(10-27)11-30;1-2/h6-7,9,15H,4-5,8,11H2,1-3H3;1-2H3.

What are the key properties of 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile;ethane?

1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile;ethane has a molecular weight of 522.41 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile;ethane is sourced from PubChem (CID 142914805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).