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

C30H31F3N4O3 — CID 147389259

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

3-[2-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile (PubChem CID 147389259) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is 3-[2-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile.

Molecular Properties

• Compound Name: 3-[2-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile
• PubChem CID: 147389259
• Molecular Formula: C30H31F3N4O3
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.23
• IUPAC Name: 3-[2-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile
• SMILES: COc1cc(C#N)cc(C(=O)Cc2cnc3c(c(C4CCN(C(=O)C5CCCC5)CC4)cn3C)c2C(F)(F)F)c1
• InChI: InChI=1S/C30H31F3N4O3/c1-36-17-24(19-7-9-37(10-8-19)29(39)20-5-3-4-6-20)26-27(30(31,32)33)22(16-35-28(26)36)14-25(38)21-11-18(15-34)12-23(13-21)40-2/h11-13,16-17,19-20H,3-10,14H2,1-2H3
• InChIKey: DMNNFWLEUXTZAP-UHFFFAOYSA-N
• XLogP: 5.79
• 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	552.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[2-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile (CID 147389259) is 3-[2-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile.

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

The canonical SMILES for 3-[2-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile is COc1cc(C#N)cc(C(=O)Cc2cnc3c(c(C4CCN(C(=O)C5CCCC5)CC4)cn3C)c2C(F)(F)F)c1.

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

The InChIKey is DMNNFWLEUXTZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c1-36-17-24(19-7-9-37(10-8-19)29(39)20-5-3-4-6-20)26-27(30(31,32)33)22(16-35-28(26)36)14-25(38)21-11-18(15-34)12-23(13-21)40-2/h11-13,16-17,19-20H,3-10,14H2,1-2H3.

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

3-[2-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile has a molecular weight of 552.60 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile is sourced from PubChem (CID 147389259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).