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

C26H25F3N4O2 — CID 66719547

IUPAC1-[1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESO=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2CO)c1
InChIInChI=1S/C26H25F3N4O2/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
InChIKeyWUPGFJVQUNWACV-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.33
Rot. Bonds6

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

1-[1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (PubChem CID 66719547) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is 1-[1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
PubChem CID66719547
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name1-[1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESO=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2CO)c1
InChIInChI=1S/C26H25F3N4O2/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
InChIKeyWUPGFJVQUNWACV-UHFFFAOYSA-N
XLogP4.33
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The IUPAC name of 1-[1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (CID 66719547) is 1-[1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.
What is the SMILES notation for 1-[1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The canonical SMILES for 1-[1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2CO)c1.
What is the InChIKey of 1-[1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The InChIKey is WUPGFJVQUNWACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2/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.
What are the key properties of 1-[1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
1-[1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one has a molecular weight of 482.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is sourced from PubChem (CID 66719547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).