3-[2-[3-[1-[1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]ethenyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)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-[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

C95H103F9N12O4 — CID 158303403

About 3-[2-[3-[1-[1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]ethenyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)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-[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-[1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]ethenyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)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-[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 158303403) has the molecular formula C95H103F9N12O4 and a molecular weight of 1647.93 g/mol. Its IUPAC name is 3-[2-[3-[1-[1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]ethenyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)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-[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-[1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]ethenyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)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-[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: 158303403
• Molecular Formula: C95H103F9N12O4
• Molecular Weight: 1647.93 g/mol
• Exact Mass: 1646.81
• IUPAC Name: 3-[2-[3-[1-[1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]ethenyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)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-[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(C1C[C@H]2CCCC[C@H]2C1)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.Cn1cc(C2CCN(C(=O)CC3CCC3)CC2)c2c(C(F)(F)F)c(CC(=O)c3cccc(C#N)c3)cnc21
• InChI: InChI=1S/C34H37F3N4O.C32H37F3N4O.C29H29F3N4O2/c1-21(27-15-24-7-3-4-8-25(24)16-27)41-12-10-23(11-13-41)29-20-40(2)33-31(29)32(34(35,36)37)28(19-39-33)17-30(42)26-9-5-6-22(14-26)18-38;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;1-35-17-23(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/h5-6,9,14,19-20,23-25,27H,1,3-4,7-8,10-13,15-17H2,2H3;7-9,14,18-20,23H,3,10-13,15-16H2,1-2,4-6H3;3,6-7,12,16-18,20H,2,4-5,8-11,13-14H2,1H3/t24-,25+,27?
• InChIKey: GMTTZSFQYIXOKW-OKXCBOMHSA-N
• XLogP: 21.24
• TPSA: 202.83 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.93
LogP ≤ 5	21.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[1-[1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]ethenyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)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-[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-[1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]ethenyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)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-[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 158303403) is 3-[2-[3-[1-[1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]ethenyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)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-[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-[1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]ethenyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)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-[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-[1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]ethenyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)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-[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(C1C[C@H]2CCCC[C@H]2C1)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.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-[1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]ethenyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)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-[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 GMTTZSFQYIXOKW-OKXCBOMHSA-N. The full InChI is InChI=1S/C34H37F3N4O.C32H37F3N4O.C29H29F3N4O2/c1-21(27-15-24-7-3-4-8-25(24)16-27)41-12-10-23(11-13-41)29-20-40(2)33-31(29)32(34(35,36)37)28(19-39-33)17-30(42)26-9-5-6-22(14-26)18-38;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;1-35-17-23(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/h5-6,9,14,19-20,23-25,27H,1,3-4,7-8,10-13,15-17H2,2H3;7-9,14,18-20,23H,3,10-13,15-16H2,1-2,4-6H3;3,6-7,12,16-18,20H,2,4-5,8-11,13-14H2,1H3/t24-,25+,27?;;.

What are the key properties of 3-[2-[3-[1-[1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]ethenyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)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-[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-[1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]ethenyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)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-[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 1647.93 g/mol, XLogP of 21.24, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[1-[1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]ethenyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)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-[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 158303403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).