4-[2-methyl-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride

C26H26ClF3N4O2 — CID 66719503

IUPAC4-[2-methyl-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
SMILESCc1cc(OC(F)(F)F)ccc1-c1ccn(-c2ccc3c(cnn3CCN3CCCC3)c2)c(=O)c1.Cl
InChIInChI=1S/C26H25F3N4O2.ClH/c1-18-14-22(35-26(27,28)29)5-6-23(18)19-8-11-32(25(34)16-19)21-4-7-24-20(15-21)17-30-33(24)13-12-31-9-2-3-10-31;/h4-8,11,14-17H,2-3,9-10,12-13H2,1H3;1H
InChIKeyWSWWZNZTHNJYPR-UHFFFAOYSA-N
MW518.97 g/mol
LogP5.58
Rot. Bonds6

About 4-[2-methyl-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride

4-[2-methyl-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride (PubChem CID 66719503) has the molecular formula C26H26ClF3N4O2 and a molecular weight of 518.97 g/mol. Its IUPAC name is 4-[2-methyl-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[2-methyl-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
PubChem CID66719503
Molecular FormulaC26H26ClF3N4O2
Molecular Weight518.97 g/mol
Exact Mass518.17
IUPAC Name4-[2-methyl-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
SMILESCc1cc(OC(F)(F)F)ccc1-c1ccn(-c2ccc3c(cnn3CCN3CCCC3)c2)c(=O)c1.Cl
InChIInChI=1S/C26H25F3N4O2.ClH/c1-18-14-22(35-26(27,28)29)5-6-23(18)19-8-11-32(25(34)16-19)21-4-7-24-20(15-21)17-30-33(24)13-12-31-9-2-3-10-31;/h4-8,11,14-17H,2-3,9-10,12-13H2,1H3;1H
InChIKeyWSWWZNZTHNJYPR-UHFFFAOYSA-N
XLogP5.58
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
The IUPAC name of 4-[2-methyl-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride (CID 66719503) is 4-[2-methyl-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 4-[2-methyl-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
The canonical SMILES for 4-[2-methyl-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride is Cc1cc(OC(F)(F)F)ccc1-c1ccn(-c2ccc3c(cnn3CCN3CCCC3)c2)c(=O)c1.Cl.
What is the InChIKey of 4-[2-methyl-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
The InChIKey is WSWWZNZTHNJYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2.ClH/c1-18-14-22(35-26(27,28)29)5-6-23(18)19-8-11-32(25(34)16-19)21-4-7-24-20(15-21)17-30-33(24)13-12-31-9-2-3-10-31;/h4-8,11,14-17H,2-3,9-10,12-13H2,1H3;1H.
What are the key properties of 4-[2-methyl-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
4-[2-methyl-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride has a molecular weight of 518.97 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 66719503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).