2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide

C24H21F3N4O2 — CID 50799599

IUPAC2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1ccccc1
InChIInChI=1S/C24H21F3N4O2/c1-15(16-9-5-3-6-10-16)28-19(32)14-33-20-13-18(24(25,26)27)21-22(17-11-7-4-8-12-17)30-31(2)23(21)29-20/h3-13,15H,14H2,1-2H3,(H,28,32)
InChIKeyOFEXDHUBLMOHCY-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.91
Rot. Bonds6

About 2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide

2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide (PubChem CID 50799599) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide
PubChem CID50799599
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1ccccc1
InChIInChI=1S/C24H21F3N4O2/c1-15(16-9-5-3-6-10-16)28-19(32)14-33-20-13-18(24(25,26)27)21-22(17-11-7-4-8-12-17)30-31(2)23(21)29-20/h3-13,15H,14H2,1-2H3,(H,28,32)
InChIKeyOFEXDHUBLMOHCY-UHFFFAOYSA-N
XLogP4.91
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide (CID 50799599) is 2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide is CC(NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1ccccc1.
What is the InChIKey of 2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide?
The InChIKey is OFEXDHUBLMOHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-15(16-9-5-3-6-10-16)28-19(32)14-33-20-13-18(24(25,26)27)21-22(17-11-7-4-8-12-17)30-31(2)23(21)29-20/h3-13,15H,14H2,1-2H3,(H,28,32).
What are the key properties of 2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide?
2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide has a molecular weight of 454.45 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 50799599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).