3-[2-[3-[1-[1-[(3aS,7aR)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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

C97H107F9N12O4 — CID 157301630

IUPAC3-[2-[3-[1-[1-[(3aS,7aR)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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
SMILESC=C(C1C[C@]2(C)CCCC[C@]2(C)C1)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
InChIInChI=1S/C36H41F3N4O.C32H37F3N4O.C29H29F3N4O2/c1-23(28-18-34(2)12-5-6-13-35(34,3)19-28)43-14-10-25(11-15-43)29-22-42(4)33-31(29)32(36(37,38)39)27(21-41-33)17-30(44)26-9-7-8-24(16-26)20-40;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/h7-9,16,21-22,25,28H,1,5-6,10-15,17-19H2,2-4H3;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/t28?,34-,35+;;
InChIKeyBBYUHILWIKVVJQ-REFGZRBMSA-N
MW1675.98 g/mol
LogP22.02
Rot. Bonds20

About 3-[2-[3-[1-[1-[(3aS,7aR)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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 157301630) has the molecular formula C97H107F9N12O4 and a molecular weight of 1675.98 g/mol. Its IUPAC name is 3-[2-[3-[1-[1-[(3aS,7aR)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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 Name3-[2-[3-[1-[1-[(3aS,7aR)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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 CID157301630
Molecular FormulaC97H107F9N12O4
Molecular Weight1675.98 g/mol
Exact Mass1674.84
IUPAC Name3-[2-[3-[1-[1-[(3aS,7aR)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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
SMILESC=C(C1C[C@]2(C)CCCC[C@]2(C)C1)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
InChIInChI=1S/C36H41F3N4O.C32H37F3N4O.C29H29F3N4O2/c1-23(28-18-34(2)12-5-6-13-35(34,3)19-28)43-14-10-25(11-15-43)29-22-42(4)33-31(29)32(36(37,38)39)27(21-41-33)17-30(44)26-9-7-8-24(16-26)20-40;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/h7-9,16,21-22,25,28H,1,5-6,10-15,17-19H2,2-4H3;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/t28?,34-,35+;;
InChIKeyBBYUHILWIKVVJQ-REFGZRBMSA-N
XLogP22.02
TPSA202.83 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001675.98
LogP ≤ 522.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 3-[2-[3-[1-[1-[(3aS,7aR)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[1-[1-[(3aS,7aR)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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 157301630) is 3-[2-[3-[1-[1-[(3aS,7aR)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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@]2(C)CCCC[C@]2(C)C1)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)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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 BBYUHILWIKVVJQ-REFGZRBMSA-N. The full InChI is InChI=1S/C36H41F3N4O.C32H37F3N4O.C29H29F3N4O2/c1-23(28-18-34(2)12-5-6-13-35(34,3)19-28)43-14-10-25(11-15-43)29-22-42(4)33-31(29)32(36(37,38)39)27(21-41-33)17-30(44)26-9-7-8-24(16-26)20-40;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/h7-9,16,21-22,25,28H,1,5-6,10-15,17-19H2,2-4H3;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/t28?,34-,35+;;.
What are the key properties of 3-[2-[3-[1-[1-[(3aS,7aR)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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 1675.98 g/mol, XLogP of 22.02, 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)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-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 157301630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).