2-[3-acetyl-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]indazol-1-yl]acetic acid

C17H13F3N4O4 — CID 126623099

IUPAC2-[3-acetyl-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]indazol-1-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(OCC(F)(F)F)nc3)cc12
InChIInChI=1S/C17H13F3N4O4/c1-9(25)15-12-4-10(2-3-13(12)24(23-15)7-14(26)27)11-5-21-16(22-6-11)28-8-17(18,19)20/h2-6H,7-8H2,1H3,(H,26,27)
InChIKeyJVRZHTBWFWTUCG-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.72
Rot. Bonds6

About 2-[3-acetyl-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]indazol-1-yl]acetic acid

2-[3-acetyl-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]indazol-1-yl]acetic acid (PubChem CID 126623099) has the molecular formula C17H13F3N4O4 and a molecular weight of 394.31 g/mol. Its IUPAC name is 2-[3-acetyl-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]indazol-1-yl]acetic acid
PubChem CID126623099
Molecular FormulaC17H13F3N4O4
Molecular Weight394.31 g/mol
Exact Mass394.09
IUPAC Name2-[3-acetyl-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]indazol-1-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(OCC(F)(F)F)nc3)cc12
InChIInChI=1S/C17H13F3N4O4/c1-9(25)15-12-4-10(2-3-13(12)24(23-15)7-14(26)27)11-5-21-16(22-6-11)28-8-17(18,19)20/h2-6H,7-8H2,1H3,(H,26,27)
InChIKeyJVRZHTBWFWTUCG-UHFFFAOYSA-N
XLogP2.72
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]indazol-1-yl]acetic acid (CID 126623099) is 2-[3-acetyl-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]indazol-1-yl]acetic acid is CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(OCC(F)(F)F)nc3)cc12.
What is the InChIKey of 2-[3-acetyl-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]indazol-1-yl]acetic acid?
The InChIKey is JVRZHTBWFWTUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O4/c1-9(25)15-12-4-10(2-3-13(12)24(23-15)7-14(26)27)11-5-21-16(22-6-11)28-8-17(18,19)20/h2-6H,7-8H2,1H3,(H,26,27).
What are the key properties of 2-[3-acetyl-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]indazol-1-yl]acetic acid?
2-[3-acetyl-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]indazol-1-yl]acetic acid has a molecular weight of 394.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]indazol-1-yl]acetic acid is sourced from PubChem (CID 126623099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).