1-[1-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride

C26H26ClF3N4O2 — CID 66719416

IUPAC1-[1-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2C[C@H](O)CN2CCCC2)c1
InChIInChI=1S/C26H25F3N4O2.ClH/c27-26(28,29)21-5-3-18(4-6-21)19-9-12-32(25(35)14-19)22-7-8-24-20(13-22)15-30-33(24)17-23(34)16-31-10-1-2-11-31;/h3-9,12-15,23,34H,1-2,10-11,16-17H2;1H/t23-;/m1./s1
InChIKeyAPYWNESVTZFFGB-GNAFDRTKSA-N
MW518.97 g/mol
LogP4.75
Rot. Bonds6

About 1-[1-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride

1-[1-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (PubChem CID 66719416) has the molecular formula C26H26ClF3N4O2 and a molecular weight of 518.97 g/mol. Its IUPAC name is 1-[1-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[1-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
PubChem CID66719416
Molecular FormulaC26H26ClF3N4O2
Molecular Weight518.97 g/mol
Exact Mass518.17
IUPAC Name1-[1-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2C[C@H](O)CN2CCCC2)c1
InChIInChI=1S/C26H25F3N4O2.ClH/c27-26(28,29)21-5-3-18(4-6-21)19-9-12-32(25(35)14-19)22-7-8-24-20(13-22)15-30-33(24)17-23(34)16-31-10-1-2-11-31;/h3-9,12-15,23,34H,1-2,10-11,16-17H2;1H/t23-;/m1./s1
InChIKeyAPYWNESVTZFFGB-GNAFDRTKSA-N
XLogP4.75
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.97
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The IUPAC name of 1-[1-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (CID 66719416) is 1-[1-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-[1-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The canonical SMILES for 1-[1-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride is Cl.O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2C[C@H](O)CN2CCCC2)c1.
What is the InChIKey of 1-[1-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The InChIKey is APYWNESVTZFFGB-GNAFDRTKSA-N. The full InChI is InChI=1S/C26H25F3N4O2.ClH/c27-26(28,29)21-5-3-18(4-6-21)19-9-12-32(25(35)14-19)22-7-8-24-20(13-22)15-30-33(24)17-23(34)16-31-10-1-2-11-31;/h3-9,12-15,23,34H,1-2,10-11,16-17H2;1H/t23-;/m1./s1.
What are the key properties of 1-[1-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
1-[1-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride has a molecular weight of 518.97 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 66719416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).