2-(5-hydroxy-1-methylindol-3-yl)-N-[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide

C22H25F3N4O3 — CID 57335892

IUPAC2-(5-hydroxy-1-methylindol-3-yl)-N-[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1C1CCOCC1)c1cn(C)c2ccc(O)cc12
InChIInChI=1S/C22H25F3N4O3/c1-13(18-12-28(2)19-4-3-16(30)10-17(18)19)21(31)26-11-15-9-20(22(23,24)25)27-29(15)14-5-7-32-8-6-14/h3-4,9-10,12-14,30H,5-8,11H2,1-2H3,(H,26,31)
InChIKeyDGEOOVJXNVDRBI-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.87
Rot. Bonds5

About 2-(5-hydroxy-1-methylindol-3-yl)-N-[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide

2-(5-hydroxy-1-methylindol-3-yl)-N-[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide (PubChem CID 57335892) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-(5-hydroxy-1-methylindol-3-yl)-N-[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name2-(5-hydroxy-1-methylindol-3-yl)-N-[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
PubChem CID57335892
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name2-(5-hydroxy-1-methylindol-3-yl)-N-[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1C1CCOCC1)c1cn(C)c2ccc(O)cc12
InChIInChI=1S/C22H25F3N4O3/c1-13(18-12-28(2)19-4-3-16(30)10-17(18)19)21(31)26-11-15-9-20(22(23,24)25)27-29(15)14-5-7-32-8-6-14/h3-4,9-10,12-14,30H,5-8,11H2,1-2H3,(H,26,31)
InChIKeyDGEOOVJXNVDRBI-UHFFFAOYSA-N
XLogP3.87
TPSA81.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-1-methylindol-3-yl)-N-[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide?
The IUPAC name of 2-(5-hydroxy-1-methylindol-3-yl)-N-[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide (CID 57335892) is 2-(5-hydroxy-1-methylindol-3-yl)-N-[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide.
What is the SMILES notation for 2-(5-hydroxy-1-methylindol-3-yl)-N-[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide?
The canonical SMILES for 2-(5-hydroxy-1-methylindol-3-yl)-N-[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide is CC(C(=O)NCc1cc(C(F)(F)F)nn1C1CCOCC1)c1cn(C)c2ccc(O)cc12.
What is the InChIKey of 2-(5-hydroxy-1-methylindol-3-yl)-N-[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide?
The InChIKey is DGEOOVJXNVDRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-13(18-12-28(2)19-4-3-16(30)10-17(18)19)21(31)26-11-15-9-20(22(23,24)25)27-29(15)14-5-7-32-8-6-14/h3-4,9-10,12-14,30H,5-8,11H2,1-2H3,(H,26,31).
What are the key properties of 2-(5-hydroxy-1-methylindol-3-yl)-N-[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide?
2-(5-hydroxy-1-methylindol-3-yl)-N-[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide has a molecular weight of 450.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-1-methylindol-3-yl)-N-[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide is sourced from PubChem (CID 57335892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).