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

C25H23ClF4N4O2 — CID 66719191

IUPAC4-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(OC(F)(F)F)cc2F)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIInChI=1S/C25H22F4N4O2.ClH/c26-22-15-20(35-25(27,28)29)4-5-21(22)17-7-10-32(24(34)14-17)19-3-6-23-18(13-19)16-30-33(23)12-11-31-8-1-2-9-31;/h3-7,10,13-16H,1-2,8-9,11-12H2;1H
InChIKeyFTFGFFUECHCQQW-UHFFFAOYSA-N
MW522.93 g/mol
LogP5.41
Rot. Bonds6

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

4-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride (PubChem CID 66719191) has the molecular formula C25H23ClF4N4O2 and a molecular weight of 522.93 g/mol. Its IUPAC name is 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
PubChem CID66719191
Molecular FormulaC25H23ClF4N4O2
Molecular Weight522.93 g/mol
Exact Mass522.14
IUPAC Name4-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(OC(F)(F)F)cc2F)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIInChI=1S/C25H22F4N4O2.ClH/c26-22-15-20(35-25(27,28)29)4-5-21(22)17-7-10-32(24(34)14-17)19-3-6-23-18(13-19)16-30-33(23)12-11-31-8-1-2-9-31;/h3-7,10,13-16H,1-2,8-9,11-12H2;1H
InChIKeyFTFGFFUECHCQQW-UHFFFAOYSA-N
XLogP5.41
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.93
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
The IUPAC name of 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride (CID 66719191) is 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
The canonical SMILES for 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride is Cl.O=c1cc(-c2ccc(OC(F)(F)F)cc2F)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1.
What is the InChIKey of 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
The InChIKey is FTFGFFUECHCQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O2.ClH/c26-22-15-20(35-25(27,28)29)4-5-21(22)17-7-10-32(24(34)14-17)19-3-6-23-18(13-19)16-30-33(23)12-11-31-8-1-2-9-31;/h3-7,10,13-16H,1-2,8-9,11-12H2;1H.
What are the key properties of 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
4-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride has a molecular weight of 522.93 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 66719191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).