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

C26H24ClF3N4O2 — CID 66719122

IUPAC1-[1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2C[C@@H]3C[C@H]2CO3)c1
InChIInChI=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/t22-,23-;/m0./s1
InChIKeyASBQFAZGQMOSBO-SJEIDVEUSA-N
MW516.95 g/mol
LogP4.77
Rot. Bonds5

About 1-[1-[2-[(1S,4S)-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-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (PubChem CID 66719122) has the molecular formula C26H24ClF3N4O2 and a molecular weight of 516.95 g/mol. Its IUPAC name is 1-[1-[2-[(1S,4S)-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 Name1-[1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
PubChem CID66719122
Molecular FormulaC26H24ClF3N4O2
Molecular Weight516.95 g/mol
Exact Mass516.15
IUPAC Name1-[1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2C[C@@H]3C[C@H]2CO3)c1
InChIInChI=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/t22-,23-;/m0./s1
InChIKeyASBQFAZGQMOSBO-SJEIDVEUSA-N
XLogP4.77
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.95
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(1S,4S)-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-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (CID 66719122) is 1-[1-[2-[(1S,4S)-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-[(1S,4S)-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-[(1S,4S)-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(cnn2CCN2C[C@@H]3C[C@H]2CO3)c1.
What is the InChIKey of 1-[1-[2-[(1S,4S)-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-SJEIDVEUSA-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/t22-,23-;/m0./s1.
What are the key properties of 1-[1-[2-[(1S,4S)-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-[(1S,4S)-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-[(1S,4S)-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 66719122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).