1-[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone

C28H25F4N3O — CID 166917347

IUPAC1-[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2cccc(C(F)(F)F)c2)(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C28H25F4N3O/c1-18-12-26-21(16-33-35(26)24-8-6-23(29)7-9-24)14-25(18)27(10-11-34(17-27)19(2)36)15-20-4-3-5-22(13-20)28(30,31)32/h3-9,12-14,16H,10-11,15,17H2,1-2H3
InChIKeyMSDPQWJZEZEYET-UHFFFAOYSA-N
MW495.52 g/mol
LogP6.22
Rot. Bonds4

About 1-[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone

1-[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 166917347) has the molecular formula C28H25F4N3O and a molecular weight of 495.52 g/mol. Its IUPAC name is 1-[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID166917347
Molecular FormulaC28H25F4N3O
Molecular Weight495.52 g/mol
Exact Mass495.19
IUPAC Name1-[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2cccc(C(F)(F)F)c2)(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C28H25F4N3O/c1-18-12-26-21(16-33-35(26)24-8-6-23(29)7-9-24)14-25(18)27(10-11-34(17-27)19(2)36)15-20-4-3-5-22(13-20)28(30,31)32/h3-9,12-14,16H,10-11,15,17H2,1-2H3
InChIKeyMSDPQWJZEZEYET-UHFFFAOYSA-N
XLogP6.22
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone (CID 166917347) is 1-[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(Cc2cccc(C(F)(F)F)c2)(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1.
What is the InChIKey of 1-[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is MSDPQWJZEZEYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N3O/c1-18-12-26-21(16-33-35(26)24-8-6-23(29)7-9-24)14-25(18)27(10-11-34(17-27)19(2)36)15-20-4-3-5-22(13-20)28(30,31)32/h3-9,12-14,16H,10-11,15,17H2,1-2H3.
What are the key properties of 1-[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
1-[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 495.52 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 166917347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).