sodium;2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate;ethyl 2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate

C40H35F6N10NaO10 — CID 158718127

About sodium;2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate;ethyl 2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate

sodium;2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate;ethyl 2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate (PubChem CID 158718127) has the molecular formula C40H35F6N10NaO10 and a molecular weight of 952.76 g/mol. Its IUPAC name is sodium;2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate;ethyl 2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

• Compound Name: sodium;2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate;ethyl 2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate
• PubChem CID: 158718127
• Molecular Formula: C40H35F6N10NaO10
• Molecular Weight: 952.76 g/mol
• Exact Mass: 952.23
• IUPAC Name: sodium;2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate;ethyl 2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(NC(=O)NC(=O)c2cnc3c(c2)c(C)nn3C)cc1C(F)(F)F.Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(OCC(=O)[O-])c(C(F)(F)F)c3)cc12.[Na+]
• InChI: InChI=1S/C21H20F3N5O5.C19H16F3N5O5.Na/c1-4-33-17(30)10-34-16-6-5-13(8-15(16)21(22,23)24)26-20(32)27-19(31)12-7-14-11(2)28-29(3)18(14)25-9-12;1-9-12-5-10(7-23-16(12)27(2)26-9)17(30)25-18(31)24-11-3-4-14(32-8-15(28)29)13(6-11)19(20,21)22;/h5-9H,4,10H2,1-3H3,(H2,26,27,31,32);3-7H,8H2,1-2H3,(H,28,29)(H2,24,25,30,31);/q;;+1/p-1
• InChIKey: IJOQQJRLXDZNLP-UHFFFAOYSA-M
• XLogP: 1.59
• TPSA: 262.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.76
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of sodium;2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate;ethyl 2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate?

The IUPAC name of sodium;2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate;ethyl 2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate (CID 158718127) is sodium;2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate;ethyl 2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate.

What is the SMILES notation for sodium;2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate;ethyl 2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate?

The canonical SMILES for sodium;2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate;ethyl 2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate is CCOC(=O)COc1ccc(NC(=O)NC(=O)c2cnc3c(c2)c(C)nn3C)cc1C(F)(F)F.Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(OCC(=O)[O-])c(C(F)(F)F)c3)cc12.[Na+].

What is the InChIKey of sodium;2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate;ethyl 2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate?

The InChIKey is IJOQQJRLXDZNLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20F3N5O5.C19H16F3N5O5.Na/c1-4-33-17(30)10-34-16-6-5-13(8-15(16)21(22,23)24)26-20(32)27-19(31)12-7-14-11(2)28-29(3)18(14)25-9-12;1-9-12-5-10(7-23-16(12)27(2)26-9)17(30)25-18(31)24-11-3-4-14(32-8-15(28)29)13(6-11)19(20,21)22;/h5-9H,4,10H2,1-3H3,(H2,26,27,31,32);3-7H,8H2,1-2H3,(H,28,29)(H2,24,25,30,31);/q;;+1/p-1.

What are the key properties of sodium;2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate;ethyl 2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate?

sodium;2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate;ethyl 2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate has a molecular weight of 952.76 g/mol, XLogP of 1.59, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate;ethyl 2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)carbamoylamino]-2-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 158718127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).