1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid

C27H23F4N7O5 — CID 66992470

About 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid

1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 66992470) has the molecular formula C27H23F4N7O5 and a molecular weight of 601.52 g/mol. Its IUPAC name is 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
• PubChem CID: 66992470
• Molecular Formula: C27H23F4N7O5
• Molecular Weight: 601.52 g/mol
• Exact Mass: 601.17
• IUPAC Name: 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
• SMILES: NC(=O)C(N1CCOCC1)n1ncc2c(C(=O)O)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)nc21
• InChI: InChI=1S/C27H23F4N7O5/c28-19-6-3-15(27(29,30)31)11-21(19)36-26(42)34-16-4-1-14(2-5-16)20-12-17(25(40)41)18-13-33-38(23(18)35-20)24(22(32)39)37-7-9-43-10-8-37/h1-6,11-13,24H,7-10H2,(H2,32,39)(H,40,41)(H2,34,36,42)
• InChIKey: KFVKQIAUUPIAOY-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 164.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.52
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid?

The IUPAC name of 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 66992470) is 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid.

What is the SMILES notation for 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid?

The canonical SMILES for 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid is NC(=O)C(N1CCOCC1)n1ncc2c(C(=O)O)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)nc21.

What is the InChIKey of 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid?

The InChIKey is KFVKQIAUUPIAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N7O5/c28-19-6-3-15(27(29,30)31)11-21(19)36-26(42)34-16-4-1-14(2-5-16)20-12-17(25(40)41)18-13-33-38(23(18)35-20)24(22(32)39)37-7-9-43-10-8-37/h1-6,11-13,24H,7-10H2,(H2,32,39)(H,40,41)(H2,34,36,42).

What are the key properties of 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid?

1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 601.52 g/mol, XLogP of 3.91, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 66992470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).