3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(1-cyclohexylethenyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(3-cyclohexylprop-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-4-(trifluoromethyl)-3-[1-(4,4,5-trimethylhex-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

C124H134F12N16O5 — CID 158767324

About 3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(1-cyclohexylethenyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(3-cyclohexylprop-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-4-(trifluoromethyl)-3-[1-(4,4,5-trimethylhex-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(1-cyclohexylethenyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(3-cyclohexylprop-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-4-(trifluoromethyl)-3-[1-(4,4,5-trimethylhex-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (PubChem CID 158767324) has the molecular formula C124H134F12N16O5 and a molecular weight of 2156.52 g/mol. Its IUPAC name is 3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(1-cyclohexylethenyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(3-cyclohexylprop-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-4-(trifluoromethyl)-3-[1-(4,4,5-trimethylhex-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(1-cyclohexylethenyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(3-cyclohexylprop-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-4-(trifluoromethyl)-3-[1-(4,4,5-trimethylhex-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• PubChem CID: 158767324
• Molecular Formula: C124H134F12N16O5
• Molecular Weight: 2156.52 g/mol
• Exact Mass: 2155.05
• IUPAC Name: 3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(1-cyclohexylethenyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(3-cyclohexylprop-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-4-(trifluoromethyl)-3-[1-(4,4,5-trimethylhex-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• SMILES: C=C(C1CCCCC1)N1CCC(c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1.C=C(CC(C)(C)C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1.C=C(CC1CCCCC1)N1CCC(c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1.Cn1cc(C2CCN(C(=O)CC3CCC3)CC2)c2c(C(F)(F)F)c(CC(=O)c3cccc(C#N)c3)cnc21
• InChI: InChI=1S/C32H35F3N4O.C32H37F3N4O.C31H33F3N4O.C29H29F3N4O2/c1-21(15-22-7-4-3-5-8-22)39-13-11-24(12-14-39)27-20-38(2)31-29(27)30(32(33,34)35)26(19-37-31)17-28(40)25-10-6-9-23(16-25)18-36;1-20(2)31(4,5)16-21(3)39-12-10-23(11-13-39)26-19-38(6)30-28(26)29(32(33,34)35)25(18-37-30)15-27(40)24-9-7-8-22(14-24)17-36;1-20(22-8-4-3-5-9-22)38-13-11-23(12-14-38)26-19-37(2)30-28(26)29(31(32,33)34)25(18-36-30)16-27(39)24-10-6-7-21(15-24)17-35;1-35-17-23(20-8-10-36(11-9-20)25(38)13-18-4-2-5-18)26-27(29(30,31)32)22(16-34-28(26)35)14-24(37)21-7-3-6-19(12-21)15-33/h6,9-10,16,19-20,22,24H,1,3-5,7-8,11-15,17H2,2H3;7-9,14,18-20,23H,3,10-13,15-16H2,1-2,4-6H3;6-7,10,15,18-19,22-23H,1,3-5,8-9,11-14,16H2,2H3;3,6-7,12,16-18,20H,2,4-5,8-11,13-14H2,1H3
• InChIKey: IPKQDNJAEWEWOC-UHFFFAOYSA-N
• XLogP: 28.16
• TPSA: 264.75 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2156.52
LogP ≤ 5	28.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(1-cyclohexylethenyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(3-cyclohexylprop-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-4-(trifluoromethyl)-3-[1-(4,4,5-trimethylhex-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The IUPAC name of 3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(1-cyclohexylethenyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(3-cyclohexylprop-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-4-(trifluoromethyl)-3-[1-(4,4,5-trimethylhex-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (CID 158767324) is 3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(1-cyclohexylethenyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(3-cyclohexylprop-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-4-(trifluoromethyl)-3-[1-(4,4,5-trimethylhex-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

What is the SMILES notation for 3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(1-cyclohexylethenyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(3-cyclohexylprop-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-4-(trifluoromethyl)-3-[1-(4,4,5-trimethylhex-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The canonical SMILES for 3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(1-cyclohexylethenyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(3-cyclohexylprop-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-4-(trifluoromethyl)-3-[1-(4,4,5-trimethylhex-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is C=C(C1CCCCC1)N1CCC(c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1.C=C(CC(C)(C)C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1.C=C(CC1CCCCC1)N1CCC(c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1.Cn1cc(C2CCN(C(=O)CC3CCC3)CC2)c2c(C(F)(F)F)c(CC(=O)c3cccc(C#N)c3)cnc21.

What is the InChIKey of 3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(1-cyclohexylethenyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(3-cyclohexylprop-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-4-(trifluoromethyl)-3-[1-(4,4,5-trimethylhex-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The InChIKey is IPKQDNJAEWEWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O.C32H37F3N4O.C31H33F3N4O.C29H29F3N4O2/c1-21(15-22-7-4-3-5-8-22)39-13-11-24(12-14-39)27-20-38(2)31-29(27)30(32(33,34)35)26(19-37-31)17-28(40)25-10-6-9-23(16-25)18-36;1-20(2)31(4,5)16-21(3)39-12-10-23(11-13-39)26-19-38(6)30-28(26)29(32(33,34)35)25(18-37-30)15-27(40)24-9-7-8-22(14-24)17-36;1-20(22-8-4-3-5-9-22)38-13-11-23(12-14-38)26-19-37(2)30-28(26)29(31(32,33)34)25(18-36-30)16-27(39)24-10-6-7-21(15-24)17-35;1-35-17-23(20-8-10-36(11-9-20)25(38)13-18-4-2-5-18)26-27(29(30,31)32)22(16-34-28(26)35)14-24(37)21-7-3-6-19(12-21)15-33/h6,9-10,16,19-20,22,24H,1,3-5,7-8,11-15,17H2,2H3;7-9,14,18-20,23H,3,10-13,15-16H2,1-2,4-6H3;6-7,10,15,18-19,22-23H,1,3-5,8-9,11-14,16H2,2H3;3,6-7,12,16-18,20H,2,4-5,8-11,13-14H2,1H3.

What are the key properties of 3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(1-cyclohexylethenyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(3-cyclohexylprop-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-4-(trifluoromethyl)-3-[1-(4,4,5-trimethylhex-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(1-cyclohexylethenyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(3-cyclohexylprop-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-4-(trifluoromethyl)-3-[1-(4,4,5-trimethylhex-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile has a molecular weight of 2156.52 g/mol, XLogP of 28.16, 27 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(1-cyclohexylethenyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(3-cyclohexylprop-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-4-(trifluoromethyl)-3-[1-(4,4,5-trimethylhex-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is sourced from PubChem (CID 158767324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).