sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide

C54H59F8N6NaO7 — CID 167711947

About sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide

sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide (PubChem CID 167711947) has the molecular formula C54H59F8N6NaO7 and a molecular weight of 1079.07 g/mol. Its IUPAC name is sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide
• PubChem CID: 167711947
• Molecular Formula: C54H59F8N6NaO7
• Molecular Weight: 1079.07 g/mol
• Exact Mass: 1078.42
• IUPAC Name: sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide
• SMILES: CCOC(=O)CC1CCC(NC(=O)c2cn(CCF)c3nccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.O=C(O)CC1CCC(NC(=O)c2cn(CCF)c3nccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.[Na+].[OH-]
• InChI: InChI=1S/C28H31F4N3O3.C26H27F4N3O3.Na.H2O/c1-2-38-24(36)16-19-5-9-22(10-6-19)34-27(37)23-17-35(14-12-29)26-25(23)20(11-13-33-26)15-18-3-7-21(8-4-18)28(30,31)32;27-10-12-33-15-21(25(36)32-20-7-3-17(4-8-20)14-22(34)35)23-18(9-11-31-24(23)33)13-16-1-5-19(6-2-16)26(28,29)30;;/h3-4,7-8,11,13,17,19,22H,2,5-6,9-10,12,14-16H2,1H3,(H,34,37);1-2,5-6,9,11,15,17,20H,3-4,7-8,10,12-14H2,(H,32,36)(H,34,35);;1H2/q;;+1;/p-1
• InChIKey: ZYWSHYPTFDCENV-UHFFFAOYSA-M
• XLogP: 8.06
• TPSA: 187.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.07
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide?

The IUPAC name of sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide (CID 167711947) is sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide.

What is the SMILES notation for sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide?

The canonical SMILES for sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide is CCOC(=O)CC1CCC(NC(=O)c2cn(CCF)c3nccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.O=C(O)CC1CCC(NC(=O)c2cn(CCF)c3nccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.[Na+].[OH-].

What is the InChIKey of sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide?

The InChIKey is ZYWSHYPTFDCENV-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H31F4N3O3.C26H27F4N3O3.Na.H2O/c1-2-38-24(36)16-19-5-9-22(10-6-19)34-27(37)23-17-35(14-12-29)26-25(23)20(11-13-33-26)15-18-3-7-21(8-4-18)28(30,31)32;27-10-12-33-15-21(25(36)32-20-7-3-17(4-8-20)14-22(34)35)23-18(9-11-31-24(23)33)13-16-1-5-19(6-2-16)26(28,29)30;;/h3-4,7-8,11,13,17,19,22H,2,5-6,9-10,12,14-16H2,1H3,(H,34,37);1-2,5-6,9,11,15,17,20H,3-4,7-8,10,12-14H2,(H,32,36)(H,34,35);;1H2/q;;+1;/p-1.

What are the key properties of sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide?

sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide has a molecular weight of 1079.07 g/mol, XLogP of 8.06, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide is sourced from PubChem (CID 167711947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).