3-[2-[3-[(1S,5R)-3-(1-cyclopentylethenyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-3-[(1S,5R)-3-(3-methylbut-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

C123H130F12N16O5 — CID 159220369

About 3-[2-[3-[(1S,5R)-3-(1-cyclopentylethenyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-3-[(1S,5R)-3-(3-methylbut-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

3-[2-[3-[(1S,5R)-3-(1-cyclopentylethenyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-3-[(1S,5R)-3-(3-methylbut-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (PubChem CID 159220369) has the molecular formula C123H130F12N16O5 and a molecular weight of 2140.48 g/mol. Its IUPAC name is 3-[2-[3-[(1S,5R)-3-(1-cyclopentylethenyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-3-[(1S,5R)-3-(3-methylbut-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[3-[(1S,5R)-3-(1-cyclopentylethenyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-3-[(1S,5R)-3-(3-methylbut-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• PubChem CID: 159220369
• Molecular Formula: C123H130F12N16O5
• Molecular Weight: 2140.48 g/mol
• Exact Mass: 2139.02
• IUPAC Name: 3-[2-[3-[(1S,5R)-3-(1-cyclopentylethenyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-3-[(1S,5R)-3-(3-methylbut-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• SMILES: C=C(C(C)C)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)[C@@H](C)C1.C=C(C(C)C)N1C[C@H]2CC[C@@H](C1)C2c1cn(C)c2ncc(CC(=O)c3ccc(OC)c(C#N)c3)c(C(F)(F)F)c12.C=C(C1CCCC1)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)[C@@H](C)C1.C=C(C1CCCC1)N1C[C@H]2CC[C@@H](C1)C2c1cn(C)c2ncc(CC(=O)c3cccc(C#N)c3)c(C(F)(F)F)c12
• InChI: InChI=1S/C32H33F3N4O.C31H33F3N4O2.C31H33F3N4O.C29H31F3N4O/c1-19(21-7-3-4-8-21)39-16-23-10-11-24(17-39)28(23)26-18-38(2)31-29(26)30(32(33,34)35)25(15-37-31)13-27(40)22-9-5-6-20(12-22)14-36;1-17(2)18(3)38-14-20-6-7-21(15-38)27(20)24-16-37(4)30-28(24)29(31(32,33)34)23(13-36-30)11-25(39)19-8-9-26(40-5)22(10-19)12-35;1-19-17-38(20(2)22-8-4-5-9-22)12-11-25(19)26-18-37(3)30-28(26)29(31(32,33)34)24(16-36-30)14-27(39)23-10-6-7-21(13-23)15-35;1-17(2)19(4)36-10-9-23(18(3)15-36)24-16-35(5)28-26(24)27(29(30,31)32)22(14-34-28)12-25(37)21-8-6-7-20(11-21)13-33/h5-6,9,12,15,18,21,23-24,28H,1,3-4,7-8,10-11,13,16-17H2,2H3;8-10,13,16-17,20-21,27H,3,6-7,11,14-15H2,1-2,4-5H3;6-7,10,13,16,18-19,22,25H,2,4-5,8-9,11-12,14,17H2,1,3H3;6-8,11,14,16-18,23H,4,9-10,12,15H2,1-3,5H3/t23-,24+,28?;20-,21+,27?;19-,25+;18-,23+/m..00/s1
• InChIKey: KRPJPUYUXSCJMQ-WFBJFKAYSA-N
• XLogP: 27.01
• TPSA: 256.91 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2140.48
LogP ≤ 5	27.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(1S,5R)-3-(1-cyclopentylethenyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-3-[(1S,5R)-3-(3-methylbut-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The IUPAC name of 3-[2-[3-[(1S,5R)-3-(1-cyclopentylethenyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-3-[(1S,5R)-3-(3-methylbut-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (CID 159220369) is 3-[2-[3-[(1S,5R)-3-(1-cyclopentylethenyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-3-[(1S,5R)-3-(3-methylbut-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

What is the SMILES notation for 3-[2-[3-[(1S,5R)-3-(1-cyclopentylethenyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-3-[(1S,5R)-3-(3-methylbut-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The canonical SMILES for 3-[2-[3-[(1S,5R)-3-(1-cyclopentylethenyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-3-[(1S,5R)-3-(3-methylbut-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is C=C(C(C)C)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)[C@@H](C)C1.C=C(C(C)C)N1C[C@H]2CC[C@@H](C1)C2c1cn(C)c2ncc(CC(=O)c3ccc(OC)c(C#N)c3)c(C(F)(F)F)c12.C=C(C1CCCC1)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)[C@@H](C)C1.C=C(C1CCCC1)N1C[C@H]2CC[C@@H](C1)C2c1cn(C)c2ncc(CC(=O)c3cccc(C#N)c3)c(C(F)(F)F)c12.

What is the InChIKey of 3-[2-[3-[(1S,5R)-3-(1-cyclopentylethenyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-3-[(1S,5R)-3-(3-methylbut-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The InChIKey is KRPJPUYUXSCJMQ-WFBJFKAYSA-N. The full InChI is InChI=1S/C32H33F3N4O.C31H33F3N4O2.C31H33F3N4O.C29H31F3N4O/c1-19(21-7-3-4-8-21)39-16-23-10-11-24(17-39)28(23)26-18-38(2)31-29(26)30(32(33,34)35)25(15-37-31)13-27(40)22-9-5-6-20(12-22)14-36;1-17(2)18(3)38-14-20-6-7-21(15-38)27(20)24-16-37(4)30-28(24)29(31(32,33)34)23(13-36-30)11-25(39)19-8-9-26(40-5)22(10-19)12-35;1-19-17-38(20(2)22-8-4-5-9-22)12-11-25(19)26-18-37(3)30-28(26)29(31(32,33)34)24(16-36-30)14-27(39)23-10-6-7-21(13-23)15-35;1-17(2)19(4)36-10-9-23(18(3)15-36)24-16-35(5)28-26(24)27(29(30,31)32)22(14-34-28)12-25(37)21-8-6-7-20(11-21)13-33/h5-6,9,12,15,18,21,23-24,28H,1,3-4,7-8,10-11,13,16-17H2,2H3;8-10,13,16-17,20-21,27H,3,6-7,11,14-15H2,1-2,4-5H3;6-7,10,13,16,18-19,22,25H,2,4-5,8-9,11-12,14,17H2,1,3H3;6-8,11,14,16-18,23H,4,9-10,12,15H2,1-3,5H3/t23-,24+,28?;20-,21+,27?;19-,25+;18-,23+/m..00/s1.

What are the key properties of 3-[2-[3-[(1S,5R)-3-(1-cyclopentylethenyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-3-[(1S,5R)-3-(3-methylbut-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

3-[2-[3-[(1S,5R)-3-(1-cyclopentylethenyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-3-[(1S,5R)-3-(3-methylbut-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile has a molecular weight of 2140.48 g/mol, XLogP of 27.01, 25 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[(1S,5R)-3-(1-cyclopentylethenyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-3-[(1S,5R)-3-(3-methylbut-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is sourced from PubChem (CID 159220369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).