4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride

C26H23ClF6N4O — CID 87122633

IUPAC4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIInChI=1S/C26H22F6N4O.ClH/c27-25(28,29)19-3-5-21(22(15-19)26(30,31)32)17-7-10-35(24(37)14-17)20-4-6-23-18(13-20)16-33-36(23)12-11-34-8-1-2-9-34;/h3-7,10,13-16H,1-2,8-9,11-12H2;1H
InChIKeyVHMKPHSBRUPTNW-UHFFFAOYSA-N
MW556.94 g/mol
LogP6.41
Rot. Bonds5

About 4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride

4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride (PubChem CID 87122633) has the molecular formula C26H23ClF6N4O and a molecular weight of 556.94 g/mol. Its IUPAC name is 4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
PubChem CID87122633
Molecular FormulaC26H23ClF6N4O
Molecular Weight556.94 g/mol
Exact Mass556.15
IUPAC Name4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIInChI=1S/C26H22F6N4O.ClH/c27-25(28,29)19-3-5-21(22(15-19)26(30,31)32)17-7-10-35(24(37)14-17)20-4-6-23-18(13-20)16-33-36(23)12-11-34-8-1-2-9-34;/h3-7,10,13-16H,1-2,8-9,11-12H2;1H
InChIKeyVHMKPHSBRUPTNW-UHFFFAOYSA-N
XLogP6.41
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.94
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
The IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride (CID 87122633) is 4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
The canonical SMILES for 4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride is Cl.O=c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1.
What is the InChIKey of 4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
The InChIKey is VHMKPHSBRUPTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N4O.ClH/c27-25(28,29)19-3-5-21(22(15-19)26(30,31)32)17-7-10-35(24(37)14-17)20-4-6-23-18(13-20)16-33-36(23)12-11-34-8-1-2-9-34;/h3-7,10,13-16H,1-2,8-9,11-12H2;1H.
What are the key properties of 4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride has a molecular weight of 556.94 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 87122633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).