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

C25H24ClF3N4O2 — CID 66719477

IUPAC1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CCC(O)C2)c1
InChIInChI=1S/C25H23F3N4O2.ClH/c26-25(27,28)20-3-1-17(2-4-20)18-7-10-31(24(34)14-18)21-5-6-23-19(13-21)15-29-32(23)12-11-30-9-8-22(33)16-30;/h1-7,10,13-15,22,33H,8-9,11-12,16H2;1H
InChIKeyJNWNRUQIWGVZHB-UHFFFAOYSA-N
MW504.94 g/mol
LogP4.36
Rot. Bonds5

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

1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (PubChem CID 66719477) has the molecular formula C25H24ClF3N4O2 and a molecular weight of 504.94 g/mol. Its IUPAC name is 1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
PubChem CID66719477
Molecular FormulaC25H24ClF3N4O2
Molecular Weight504.94 g/mol
Exact Mass504.15
IUPAC Name1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CCC(O)C2)c1
InChIInChI=1S/C25H23F3N4O2.ClH/c26-25(27,28)20-3-1-17(2-4-20)18-7-10-31(24(34)14-18)21-5-6-23-19(13-21)15-29-32(23)12-11-30-9-8-22(33)16-30;/h1-7,10,13-15,22,33H,8-9,11-12,16H2;1H
InChIKeyJNWNRUQIWGVZHB-UHFFFAOYSA-N
XLogP4.36
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.94
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The IUPAC name of 1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (CID 66719477) is 1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The canonical SMILES for 1-[1-[2-(3-hydroxypyrrolidin-1-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(cnn2CCN2CCC(O)C2)c1.
What is the InChIKey of 1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The InChIKey is JNWNRUQIWGVZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2.ClH/c26-25(27,28)20-3-1-17(2-4-20)18-7-10-31(24(34)14-18)21-5-6-23-19(13-21)15-29-32(23)12-11-30-9-8-22(33)16-30;/h1-7,10,13-15,22,33H,8-9,11-12,16H2;1H.
What are the key properties of 1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride has a molecular weight of 504.94 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 66719477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).