5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid

C27H27F3N6O6 — CID 137297695

About 5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid

5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid (PubChem CID 137297695) has the molecular formula C27H27F3N6O6 and a molecular weight of 588.54 g/mol. Its IUPAC name is 5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid
• PubChem CID: 137297695
• Molecular Formula: C27H27F3N6O6
• Molecular Weight: 588.54 g/mol
• Exact Mass: 588.19
• IUPAC Name: 5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid
• SMILES: Cc1cc(Nc2nn(C3(CC#N)CCC(C(=O)O)OC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CCC(O)(C(F)(F)F)C1
• InChI: InChI=1S/C27H27F3N6O6/c1-15-12-16(2-3-17(15)23(38)35-11-8-26(41,13-35)27(28,29)30)33-21-20-18(5-10-32-22(20)37)36(34-21)25(7-9-31)6-4-19(24(39)40)42-14-25/h2-3,5,10,12,19,41H,4,6-8,11,13-14H2,1H3,(H,32,37)(H,33,34)(H,39,40)
• InChIKey: CUCHKIYFYYCACB-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 173.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.54
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid?

The IUPAC name of 5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid (CID 137297695) is 5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid.

What is the SMILES notation for 5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid?

The canonical SMILES for 5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid is Cc1cc(Nc2nn(C3(CC#N)CCC(C(=O)O)OC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CCC(O)(C(F)(F)F)C1.

What is the InChIKey of 5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid?

The InChIKey is CUCHKIYFYYCACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O6/c1-15-12-16(2-3-17(15)23(38)35-11-8-26(41,13-35)27(28,29)30)33-21-20-18(5-10-32-22(20)37)36(34-21)25(7-9-31)6-4-19(24(39)40)42-14-25/h2-3,5,10,12,19,41H,4,6-8,11,13-14H2,1H3,(H,32,37)(H,33,34)(H,39,40).

What are the key properties of 5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid?

5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid has a molecular weight of 588.54 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid is sourced from PubChem (CID 137297695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).