3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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

C120H133F7N16O4 — CID 158521793

IUPAC3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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
SMILESC=C(C(C)C)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C)c23)[C@@H](C)C1.C=C(C(C)C)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4F)c(C(F)(F)F)c23)[C@@H](C)C1.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)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C)c23)[C@@H](C)C1
InChIInChI=1S/C31H33F3N4O.C31H36N4O.C29H30F4N4O.C29H34N4O/c1-19-17-38(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;1-20-18-35(22(3)24-9-5-6-10-24)13-12-27(20)28-19-34(4)31-30(28)21(2)26(17-33-31)15-29(36)25-11-7-8-23(14-25)16-32;1-16(2)18(4)37-10-9-21(17(3)14-37)23-15-36(5)28-25(23)26(29(31,32)33)20(13-35-28)11-24(38)22-8-6-7-19(12-34)27(22)30;1-18(2)21(5)33-11-10-25(19(3)16-33)26-17-32(6)29-28(26)20(4)24(15-31-29)13-27(34)23-9-7-8-22(12-23)14-30/h6-7,10,13,16,18-19,22,25H,2,4-5,8-9,11-12,14,17H2,1,3H3;7-8,11,14,17,19-20,24,27H,3,5-6,9-10,12-13,15,18H2,1-2,4H3;6-8,13,15-17,21H,4,9-11,14H2,1-3,5H3;7-9,12,15,17-19,25H,5,10-11,13,16H2,1-4,6H3/t19-,25+;20-,27+;17-,21+;19-,25+/m0000/s1
InChIKeyHMHOTQSUVJNRQZ-KNFCYJMVSA-N
MW1996.48 g/mol
LogP25.72
Rot. Bonds24

About 3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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 158521793) has the molecular formula C120H133F7N16O4 and a molecular weight of 1996.48 g/mol. Its IUPAC name is 3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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 Name3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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 CID158521793
Molecular FormulaC120H133F7N16O4
Molecular Weight1996.48 g/mol
Exact Mass1995.06
IUPAC Name3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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
SMILESC=C(C(C)C)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C)c23)[C@@H](C)C1.C=C(C(C)C)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4F)c(C(F)(F)F)c23)[C@@H](C)C1.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)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C)c23)[C@@H](C)C1
InChIInChI=1S/C31H33F3N4O.C31H36N4O.C29H30F4N4O.C29H34N4O/c1-19-17-38(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;1-20-18-35(22(3)24-9-5-6-10-24)13-12-27(20)28-19-34(4)31-30(28)21(2)26(17-33-31)15-29(36)25-11-7-8-23(14-25)16-32;1-16(2)18(4)37-10-9-21(17(3)14-37)23-15-36(5)28-25(23)26(29(31,32)33)20(13-35-28)11-24(38)22-8-6-7-19(12-34)27(22)30;1-18(2)21(5)33-11-10-25(19(3)16-33)26-17-32(6)29-28(26)20(4)24(15-31-29)13-27(34)23-9-7-8-22(12-23)14-30/h6-7,10,13,16,18-19,22,25H,2,4-5,8-9,11-12,14,17H2,1,3H3;7-8,11,14,17,19-20,24,27H,3,5-6,9-10,12-13,15,18H2,1-2,4H3;6-8,13,15-17,21H,4,9-11,14H2,1-3,5H3;7-9,12,15,17-19,25H,5,10-11,13,16H2,1-4,6H3/t19-,25+;20-,27+;17-,21+;19-,25+/m0000/s1
InChIKeyHMHOTQSUVJNRQZ-KNFCYJMVSA-N
XLogP25.72
TPSA247.68 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001996.48
LogP ≤ 525.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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 158521793) is 3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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)c23)[C@@H](C)C1.C=C(C(C)C)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4F)c(C(F)(F)F)c23)[C@@H](C)C1.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)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C)c23)[C@@H](C)C1.
What is the InChIKey of 3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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 HMHOTQSUVJNRQZ-KNFCYJMVSA-N. The full InChI is InChI=1S/C31H33F3N4O.C31H36N4O.C29H30F4N4O.C29H34N4O/c1-19-17-38(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;1-20-18-35(22(3)24-9-5-6-10-24)13-12-27(20)28-19-34(4)31-30(28)21(2)26(17-33-31)15-29(36)25-11-7-8-23(14-25)16-32;1-16(2)18(4)37-10-9-21(17(3)14-37)23-15-36(5)28-25(23)26(29(31,32)33)20(13-35-28)11-24(38)22-8-6-7-19(12-34)27(22)30;1-18(2)21(5)33-11-10-25(19(3)16-33)26-17-32(6)29-28(26)20(4)24(15-31-29)13-27(34)23-9-7-8-22(12-23)14-30/h6-7,10,13,16,18-19,22,25H,2,4-5,8-9,11-12,14,17H2,1,3H3;7-8,11,14,17,19-20,24,27H,3,5-6,9-10,12-13,15,18H2,1-2,4H3;6-8,13,15-17,21H,4,9-11,14H2,1-3,5H3;7-9,12,15,17-19,25H,5,10-11,13,16H2,1-4,6H3/t19-,25+;20-,27+;17-,21+;19-,25+/m0000/s1.
What are the key properties of 3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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 1996.48 g/mol, XLogP of 25.72, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[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;3-[2-[1,4-dimethyl-3-[(3R,4R)-3-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-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 158521793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).