1-(3-chloro-5-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;3-[2-[3-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile — IUPAC name, SMILES, InChIKey & properties

Name: 1-(3-chloro-5-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;3-[2-[3-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-(3-chloro-5-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;3-[2-[3-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

1-(3-chloro-5-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;3-[2-[3-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (PubChem CID 159777536) has the molecular formula C86H91ClF9N11O6 and a molecular weight of 1581.18 g/mol. Its IUPAC name is 1-(3-chloro-5-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;3-[2-[3-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

Molecular Properties

Compound Name	1-(3-chloro-5-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;3-[2-[3-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
PubChem CID	159777536
Molecular Formula	C86H91ClF9N11O6
Molecular Weight	1581.18 g/mol
Exact Mass	1579.67
IUPAC Name	1-(3-chloro-5-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;3-[2-[3-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
SMILES	C=C(C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4cc(Cl)cc(OC)c4)c(C(F)(F)F)c23)CC1.CC(C)CC(=O)N1CCC(c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1.Cn1cc(C2CCN(C(=O)CC3CCCC3)CC2)c2c(C(F)(F)F)c(CC(=O)c3cccc(C#N)c3)cnc21
InChI	InChI=1S/C30H31F3N4O2.C28H31ClF3N3O2.C28H29F3N4O2/c1-36-18-24(21-9-11-37(12-10-21)26(39)14-19-5-2-3-6-19)27-28(30(31,32)33)23(17-35-29(27)36)15-25(38)22-8-4-7-20(13-22)16-34;1-16(2)17(3)35-8-6-18(7-9-35)23-15-34(4)27-25(23)26(28(30,31)32)20(14-33-27)12-24(36)19-10-21(29)13-22(11-19)37-5;1-17(2)11-24(37)35-9-7-19(8-10-35)22-16-34(3)27-25(22)26(28(29,30)31)21(15-33-27)13-23(36)20-6-4-5-18(12-20)14-32/h4,7-8,13,17-19,21H,2-3,5-6,9-12,14-15H2,1H3;10-11,13-16,18H,3,6-9,12H2,1-2,4-5H3;4-6,12,15-17,19H,7-11,13H2,1-3H3
InChIKey	NGYAQTQYBNFAND-UHFFFAOYSA-N
XLogP	18.85
TPSA	205.34 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	19
Heavy Atoms	113
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1581.18
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Analyze 1-(3-chloro-5-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;3-[2-[3-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[1-(3-methylbutanoyl)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 1-(3-chloro-5-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;3-[2-[3-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The IUPAC name of 1-(3-chloro-5-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;3-[2-[3-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (CID 159777536) is 1-(3-chloro-5-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;3-[2-[3-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

What is the SMILES notation for 1-(3-chloro-5-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;3-[2-[3-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The canonical SMILES for 1-(3-chloro-5-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;3-[2-[3-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is C=C(C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4cc(Cl)cc(OC)c4)c(C(F)(F)F)c23)CC1.CC(C)CC(=O)N1CCC(c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1.Cn1cc(C2CCN(C(=O)CC3CCCC3)CC2)c2c(C(F)(F)F)c(CC(=O)c3cccc(C#N)c3)cnc21.

What is the InChIKey of 1-(3-chloro-5-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;3-[2-[3-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The InChIKey is NGYAQTQYBNFAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O2.C28H31ClF3N3O2.C28H29F3N4O2/c1-36-18-24(21-9-11-37(12-10-21)26(39)14-19-5-2-3-6-19)27-28(30(31,32)33)23(17-35-29(27)36)15-25(38)22-8-4-7-20(13-22)16-34;1-16(2)17(3)35-8-6-18(7-9-35)23-15-34(4)27-25(23)26(28(30,31)32)20(14-33-27)12-24(36)19-10-21(29)13-22(11-19)37-5;1-17(2)11-24(37)35-9-7-19(8-10-35)22-16-34(3)27-25(22)26(28(29,30)31)21(15-33-27)13-23(36)20-6-4-5-18(12-20)14-32/h4,7-8,13,17-19,21H,2-3,5-6,9-12,14-15H2,1H3;10-11,13-16,18H,3,6-9,12H2,1-2,4-5H3;4-6,12,15-17,19H,7-11,13H2,1-3H3.

What are the key properties of 1-(3-chloro-5-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;3-[2-[3-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

Where does this data come from?

All data for 1-(3-chloro-5-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;3-[2-[3-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is sourced from PubChem (CID 159777536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).