4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;methyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate

C73H57Cl8F12N13O8 — CID 160924415

About 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;methyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate

4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;methyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate (PubChem CID 160924415) has the molecular formula C73H57Cl8F12N13O8 and a molecular weight of 1755.94 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;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;methyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate.

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;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;methyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate
• PubChem CID: 160924415
• Molecular Formula: C73H57Cl8F12N13O8
• Molecular Weight: 1755.94 g/mol
• Exact Mass: 1751.18
• IUPAC Name: 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;methyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(Cl)c(Cc2cc3c(C)cc(C(F)(F)F)nc3n2C)c1Cl.Cc1cc(C(F)(F)F)nc2[nH]c(Cc3c(Cl)ncc(C(=O)O)c3Cl)cc12.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ncc(C(=O)N3CCC(O)CC3)c1Cl)n2C.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ncc(C(=O)O)c1Cl)n2C
• InChI: InChI=1S/C22H21Cl2F3N4O2.C18H14Cl2F3N3O2.C17H12Cl2F3N3O2.C16H10Cl2F3N3O2/c1-11-7-17(22(25,26)27)29-20-14(11)8-12(30(20)2)9-15-18(23)16(10-28-19(15)24)21(33)31-5-3-13(32)4-6-31;1-8-4-13(18(21,22)23)25-16-10(8)5-9(26(16)2)6-11-14(19)12(17(27)28-3)7-24-15(11)20;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;1-6-2-11(16(19,20)21)24-14-8(6)3-7(23-14)4-9-12(17)10(15(25)26)5-22-13(9)18/h7-8,10,13,32H,3-6,9H2,1-2H3;4-5,7H,6H2,1-3H3;3-4,6H,5H2,1-2H3,(H,26,27);2-3,5H,4H2,1H3,(H,23,24)(H,25,26)
• InChIKey: SSLMCUCOJLBTQJ-UHFFFAOYSA-N
• XLogP: 19.54
• TPSA: 275.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1755.94
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;methyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate?

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;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;methyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate (CID 160924415) is 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;methyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate.

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;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;methyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate?

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;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;methyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate is COC(=O)c1cnc(Cl)c(Cc2cc3c(C)cc(C(F)(F)F)nc3n2C)c1Cl.Cc1cc(C(F)(F)F)nc2[nH]c(Cc3c(Cl)ncc(C(=O)O)c3Cl)cc12.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ncc(C(=O)N3CCC(O)CC3)c1Cl)n2C.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;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;methyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate?

The InChIKey is SSLMCUCOJLBTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N4O2.C18H14Cl2F3N3O2.C17H12Cl2F3N3O2.C16H10Cl2F3N3O2/c1-11-7-17(22(25,26)27)29-20-14(11)8-12(30(20)2)9-15-18(23)16(10-28-19(15)24)21(33)31-5-3-13(32)4-6-31;1-8-4-13(18(21,22)23)25-16-10(8)5-9(26(16)2)6-11-14(19)12(17(27)28-3)7-24-15(11)20;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;1-6-2-11(16(19,20)21)24-14-8(6)3-7(23-14)4-9-12(17)10(15(25)26)5-22-13(9)18/h7-8,10,13,32H,3-6,9H2,1-2H3;4-5,7H,6H2,1-3H3;3-4,6H,5H2,1-2H3,(H,26,27);2-3,5H,4H2,1H3,(H,23,24)(H,25,26).

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;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;methyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate?

4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;methyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate has a molecular weight of 1755.94 g/mol, XLogP of 19.54, 12 rotatable bonds, 4 hydrogen bond donors, and 17 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;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone;4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;methyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 160924415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).