5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile

C30H33F3N4O3 — CID 149238475

About 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile

5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile (PubChem CID 149238475) has the molecular formula C30H33F3N4O3 and a molecular weight of 554.61 g/mol. Its IUPAC name is 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile
• PubChem CID: 149238475
• Molecular Formula: C30H33F3N4O3
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.25
• IUPAC Name: 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile
• SMILES: COc1ccc(C(=O)Cc2cnc3c(c([C@@H]4CCN(C(=O)C(C)C)C(C)(C)C4)cn3C)c2C(F)(F)F)cc1C#N
• InChI: InChI=1S/C30H33F3N4O3/c1-17(2)28(39)37-10-9-19(13-29(37,3)4)22-16-36(5)27-25(22)26(30(31,32)33)21(15-35-27)12-23(38)18-7-8-24(40-6)20(11-18)14-34/h7-8,11,15-17,19H,9-10,12-13H2,1-6H3/t19-/m1/s1
• InChIKey: XLRUSFKDBIRKIE-LJQANCHMSA-N
• XLogP: 6.04
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?

The IUPAC name of 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile (CID 149238475) is 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile.

What is the SMILES notation for 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?

The canonical SMILES for 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile is COc1ccc(C(=O)Cc2cnc3c(c([C@@H]4CCN(C(=O)C(C)C)C(C)(C)C4)cn3C)c2C(F)(F)F)cc1C#N.

What is the InChIKey of 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?

The InChIKey is XLRUSFKDBIRKIE-LJQANCHMSA-N. The full InChI is InChI=1S/C30H33F3N4O3/c1-17(2)28(39)37-10-9-19(13-29(37,3)4)22-16-36(5)27-25(22)26(30(31,32)33)21(15-35-27)12-23(38)18-7-8-24(40-6)20(11-18)14-34/h7-8,11,15-17,19H,9-10,12-13H2,1-6H3/t19-/m1/s1.

What are the key properties of 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?

5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile has a molecular weight of 554.61 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile is sourced from PubChem (CID 149238475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).