4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;ethyl 2-[(3R,4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate;ethyl 2-[(3R,4S)-3-methylpiperidin-4-yl]acetate

C54H60Cl4F6N8O7 — CID 158561456

About 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;ethyl 2-[(3R,4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate;ethyl 2-[(3R,4S)-3-methylpiperidin-4-yl]acetate

4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;ethyl 2-[(3R,4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate;ethyl 2-[(3R,4S)-3-methylpiperidin-4-yl]acetate (PubChem CID 158561456) has the molecular formula C54H60Cl4F6N8O7 and a molecular weight of 1188.92 g/mol. Its IUPAC name is 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;ethyl 2-[(3R,4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate;ethyl 2-[(3R,4S)-3-methylpiperidin-4-yl]acetate.

Molecular Properties

• Compound Name: 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;ethyl 2-[(3R,4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate;ethyl 2-[(3R,4S)-3-methylpiperidin-4-yl]acetate
• PubChem CID: 158561456
• Molecular Formula: C54H60Cl4F6N8O7
• Molecular Weight: 1188.92 g/mol
• Exact Mass: 1186.32
• IUPAC Name: 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;ethyl 2-[(3R,4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate;ethyl 2-[(3R,4S)-3-methylpiperidin-4-yl]acetate
• SMILES: CCOC(=O)C[C@@H]1CCN(C(=O)c2cnc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)C[C@@H]1C.CCOC(=O)C[C@@H]1CCNC[C@@H]1C.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ncc(C(=O)O)c1Cl)n2C
• InChI: InChI=1S/C27H29Cl2F3N4O3.C17H12Cl2F3N3O2.C10H19NO2/c1-5-39-22(37)9-16-6-7-36(13-15(16)3)26(38)20-12-33-24(29)19(23(20)28)11-17-10-18-14(2)8-21(27(30,31)32)34-25(18)35(17)4;1-7-3-12(17(20,21)22)24-15-9(7)4-8(25(15)2)5-10-13(18)11(16(26)27)6-23-14(10)19;1-3-13-10(12)6-9-4-5-11-7-8(9)2/h8,10,12,15-16H,5-7,9,11,13H2,1-4H3;3-4,6H,5H2,1-2H3,(H,26,27);8-9,11H,3-7H2,1-2H3/t15-,16-;;8-,9-/m0.0/s1
• InChIKey: HQYAKIALBBTGDD-WQUUZRBXSA-N
• XLogP: 12.32
• TPSA: 183.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.92
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;ethyl 2-[(3R,4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate;ethyl 2-[(3R,4S)-3-methylpiperidin-4-yl]acetate?

The IUPAC name of 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;ethyl 2-[(3R,4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate;ethyl 2-[(3R,4S)-3-methylpiperidin-4-yl]acetate (CID 158561456) is 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;ethyl 2-[(3R,4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate;ethyl 2-[(3R,4S)-3-methylpiperidin-4-yl]acetate.

What is the SMILES notation for 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;ethyl 2-[(3R,4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate;ethyl 2-[(3R,4S)-3-methylpiperidin-4-yl]acetate?

The canonical SMILES for 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;ethyl 2-[(3R,4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate;ethyl 2-[(3R,4S)-3-methylpiperidin-4-yl]acetate is CCOC(=O)C[C@@H]1CCN(C(=O)c2cnc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)C[C@@H]1C.CCOC(=O)C[C@@H]1CCNC[C@@H]1C.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ncc(C(=O)O)c1Cl)n2C.

What is the InChIKey of 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;ethyl 2-[(3R,4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate;ethyl 2-[(3R,4S)-3-methylpiperidin-4-yl]acetate?

The InChIKey is HQYAKIALBBTGDD-WQUUZRBXSA-N. The full InChI is InChI=1S/C27H29Cl2F3N4O3.C17H12Cl2F3N3O2.C10H19NO2/c1-5-39-22(37)9-16-6-7-36(13-15(16)3)26(38)20-12-33-24(29)19(23(20)28)11-17-10-18-14(2)8-21(27(30,31)32)34-25(18)35(17)4;1-7-3-12(17(20,21)22)24-15-9(7)4-8(25(15)2)5-10-13(18)11(16(26)27)6-23-14(10)19;1-3-13-10(12)6-9-4-5-11-7-8(9)2/h8,10,12,15-16H,5-7,9,11,13H2,1-4H3;3-4,6H,5H2,1-2H3,(H,26,27);8-9,11H,3-7H2,1-2H3/t15-,16-;;8-,9-/m0.0/s1.

What are the key properties of 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;ethyl 2-[(3R,4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate;ethyl 2-[(3R,4S)-3-methylpiperidin-4-yl]acetate?

4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;ethyl 2-[(3R,4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate;ethyl 2-[(3R,4S)-3-methylpiperidin-4-yl]acetate has a molecular weight of 1188.92 g/mol, XLogP of 12.32, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;ethyl 2-[(3R,4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate;ethyl 2-[(3R,4S)-3-methylpiperidin-4-yl]acetate is sourced from PubChem (CID 158561456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).