3-[2-[3-[(4R)-1-(cyclopentanecarbonyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

C31H33F3N4O2 — CID 147118546

About 3-[2-[3-[(4R)-1-(cyclopentanecarbonyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

3-[2-[3-[(4R)-1-(cyclopentanecarbonyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (PubChem CID 147118546) has the molecular formula C31H33F3N4O2 and a molecular weight of 550.63 g/mol. Its IUPAC name is 3-[2-[3-[(4R)-1-(cyclopentanecarbonyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[3-[(4R)-1-(cyclopentanecarbonyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• PubChem CID: 147118546
• Molecular Formula: C31H33F3N4O2
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.26
• IUPAC Name: 3-[2-[3-[(4R)-1-(cyclopentanecarbonyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• SMILES: Cn1cc([C@@H]2CCN(C(=O)C3CCCC3)C(C)(C)C2)c2c(C(F)(F)F)c(CC(=O)c3cccc(C#N)c3)cnc21
• InChI: InChI=1S/C31H33F3N4O2/c1-30(2)15-22(11-12-38(30)29(40)20-8-4-5-9-20)24-18-37(3)28-26(24)27(31(32,33)34)23(17-36-28)14-25(39)21-10-6-7-19(13-21)16-35/h6-7,10,13,17-18,20,22H,4-5,8-9,11-12,14-15H2,1-3H3/t22-/m1/s1
• InChIKey: BNXAJDXVEOFRHM-JOCHJYFZSA-N
• XLogP: 6.56
• TPSA: 78.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(4R)-1-(cyclopentanecarbonyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The IUPAC name of 3-[2-[3-[(4R)-1-(cyclopentanecarbonyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (CID 147118546) is 3-[2-[3-[(4R)-1-(cyclopentanecarbonyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

What is the SMILES notation for 3-[2-[3-[(4R)-1-(cyclopentanecarbonyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The canonical SMILES for 3-[2-[3-[(4R)-1-(cyclopentanecarbonyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is Cn1cc([C@@H]2CCN(C(=O)C3CCCC3)C(C)(C)C2)c2c(C(F)(F)F)c(CC(=O)c3cccc(C#N)c3)cnc21.

What is the InChIKey of 3-[2-[3-[(4R)-1-(cyclopentanecarbonyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The InChIKey is BNXAJDXVEOFRHM-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H33F3N4O2/c1-30(2)15-22(11-12-38(30)29(40)20-8-4-5-9-20)24-18-37(3)28-26(24)27(31(32,33)34)23(17-36-28)14-25(39)21-10-6-7-19(13-21)16-35/h6-7,10,13,17-18,20,22H,4-5,8-9,11-12,14-15H2,1-3H3/t22-/m1/s1.

What are the key properties of 3-[2-[3-[(4R)-1-(cyclopentanecarbonyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

3-[2-[3-[(4R)-1-(cyclopentanecarbonyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile has a molecular weight of 550.63 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[(4R)-1-(cyclopentanecarbonyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is sourced from PubChem (CID 147118546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).