1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride

C26H26ClF3N4O2 — CID 66719545

IUPAC1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-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[C@@H]2CO)c1
InChIInChI=1S/C26H25F3N4O2.ClH/c27-26(28,29)21-5-3-18(4-6-21)19-9-11-32(25(35)15-19)22-7-8-24-20(14-22)16-30-33(24)13-12-31-10-1-2-23(31)17-34;/h3-9,11,14-16,23,34H,1-2,10,12-13,17H2;1H/t23-;/m1./s1
InChIKeyCTCFAEZQIIGNLZ-GNAFDRTKSA-N
MW518.97 g/mol
LogP4.75
Rot. Bonds6

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

1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (PubChem CID 66719545) has the molecular formula C26H26ClF3N4O2 and a molecular weight of 518.97 g/mol. Its IUPAC name is 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
PubChem CID66719545
Molecular FormulaC26H26ClF3N4O2
Molecular Weight518.97 g/mol
Exact Mass518.17
IUPAC Name1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-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[C@@H]2CO)c1
InChIInChI=1S/C26H25F3N4O2.ClH/c27-26(28,29)21-5-3-18(4-6-21)19-9-11-32(25(35)15-19)22-7-8-24-20(14-22)16-30-33(24)13-12-31-10-1-2-23(31)17-34;/h3-9,11,14-16,23,34H,1-2,10,12-13,17H2;1H/t23-;/m1./s1
InChIKeyCTCFAEZQIIGNLZ-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-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The IUPAC name of 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (CID 66719545) is 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The canonical SMILES for 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-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[C@@H]2CO)c1.
What is the InChIKey of 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The InChIKey is CTCFAEZQIIGNLZ-GNAFDRTKSA-N. The full InChI is InChI=1S/C26H25F3N4O2.ClH/c27-26(28,29)21-5-3-18(4-6-21)19-9-11-32(25(35)15-19)22-7-8-24-20(14-22)16-30-33(24)13-12-31-10-1-2-23(31)17-34;/h3-9,11,14-16,23,34H,1-2,10,12-13,17H2;1H/t23-;/m1./s1.
What are the key properties of 1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
1-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]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-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 66719545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).