1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride

C26H26ClF3N4O — CID 162337660

IUPAC1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
SMILESC[C@H]1CCN(CCn2ncc3cc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)ccc32)C1.Cl
InChIInChI=1S/C26H25F3N4O.ClH/c1-18-8-10-31(17-18)12-13-33-24-7-6-23(14-21(24)16-30-33)32-11-9-20(15-25(32)34)19-2-4-22(5-3-19)26(27,28)29;/h2-7,9,11,14-16,18H,8,10,12-13,17H2,1H3;1H/t18-;/m0./s1
InChIKeyOZUADUKKRUWWAS-FERBBOLQSA-N
MW502.97 g/mol
LogP5.64
Rot. Bonds5

About 1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride

1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (PubChem CID 162337660) has the molecular formula C26H26ClF3N4O and a molecular weight of 502.97 g/mol. Its IUPAC name is 1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
PubChem CID162337660
Molecular FormulaC26H26ClF3N4O
Molecular Weight502.97 g/mol
Exact Mass502.17
IUPAC Name1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
SMILESC[C@H]1CCN(CCn2ncc3cc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)ccc32)C1.Cl
InChIInChI=1S/C26H25F3N4O.ClH/c1-18-8-10-31(17-18)12-13-33-24-7-6-23(14-21(24)16-30-33)32-11-9-20(15-25(32)34)19-2-4-22(5-3-19)26(27,28)29;/h2-7,9,11,14-16,18H,8,10,12-13,17H2,1H3;1H/t18-;/m0./s1
InChIKeyOZUADUKKRUWWAS-FERBBOLQSA-N
XLogP5.64
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205149
4-(4-fluorophenyl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205150
4-(1-methyl-1H-indol-2-yl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205152
1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)-4-para-tolylpyridin-2(1H)-one
CID 25205153
4-(naphthalen-2-yl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205317
1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)-4-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 25205318
4-(2,4-dichlorophenyl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205319
4-(1-methyl-1H-indol-5-yl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205321
1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)-4-ortho-tolylpyridin-2(1H)-one
CID 25205493
4-(2-chloro-4-(trifluoromethyl)phenyl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205829
4-(2-fluoro-4-(trifluoromethyl)phenyl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25206616
4-(4-chloro-2-fluorophenyl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 52942550

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The IUPAC name of 1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (CID 162337660) is 1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The canonical SMILES for 1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride is C[C@H]1CCN(CCn2ncc3cc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)ccc32)C1.Cl.
What is the InChIKey of 1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The InChIKey is OZUADUKKRUWWAS-FERBBOLQSA-N. The full InChI is InChI=1S/C26H25F3N4O.ClH/c1-18-8-10-31(17-18)12-13-33-24-7-6-23(14-21(24)16-30-33)32-11-9-20(15-25(32)34)19-2-4-22(5-3-19)26(27,28)29;/h2-7,9,11,14-16,18H,8,10,12-13,17H2,1H3;1H/t18-;/m0./s1.
What are the key properties of 1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride has a molecular weight of 502.97 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 162337660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).