1-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride

C26H24ClF3N4O2 — CID 77175734

About 1-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride

1-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (PubChem CID 77175734) has the molecular formula C26H24ClF3N4O2 and a molecular weight of 516.95 g/mol. Its IUPAC name is 1-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
• PubChem CID: 77175734
• Molecular Formula: C26H24ClF3N4O2
• Molecular Weight: 516.95 g/mol
• Exact Mass: 516.15
• IUPAC Name: 1-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
• SMILES: Cl.O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CC3CC2CO3)c1
• InChI: InChI=1S/C26H23F3N4O2.ClH/c27-26(28,29)20-3-1-17(2-4-20)18-7-8-32(25(34)12-18)21-5-6-24-19(11-21)14-30-33(24)10-9-31-15-23-13-22(31)16-35-23;/h1-8,11-12,14,22-23H,9-10,13,15-16H2;1H
• InChIKey: ASBQFAZGQMOSBO-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 52.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.95
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?

The IUPAC name of 1-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (CID 77175734) is 1-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride.

What is the SMILES notation for 1-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?

The canonical SMILES for 1-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride is Cl.O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CC3CC2CO3)c1.

What is the InChIKey of 1-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?

The InChIKey is ASBQFAZGQMOSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2.ClH/c27-26(28,29)20-3-1-17(2-4-20)18-7-8-32(25(34)12-18)21-5-6-24-19(11-21)14-30-33(24)10-9-31-15-23-13-22(31)16-35-23;/h1-8,11-12,14,22-23H,9-10,13,15-16H2;1H.

What are the key properties of 1-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?

1-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride has a molecular weight of 516.95 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 77175734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).