2-[(5-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetic acid

C18H17F4N5O3 — CID 134611443

IUPAC2-[(5-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetic acid
SMILESCC(C)(C)c1cc(NC(C(=O)O)c2ccc(OC(F)(F)F)c(F)c2)n2ncnc2n1
InChIInChI=1S/C18H17F4N5O3/c1-17(2,3)12-7-13(27-16(25-12)23-8-24-27)26-14(15(28)29)9-4-5-11(10(19)6-9)30-18(20,21)22/h4-8,14,26H,1-3H3,(H,28,29)
InChIKeyJSXTZELHEPLQNB-UHFFFAOYSA-N
MW427.36 g/mol
LogP3.70
Rot. Bonds5

About 2-[(5-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetic acid

2-[(5-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 134611443) has the molecular formula C18H17F4N5O3 and a molecular weight of 427.36 g/mol. Its IUPAC name is 2-[(5-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[(5-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetic acid
PubChem CID134611443
Molecular FormulaC18H17F4N5O3
Molecular Weight427.36 g/mol
Exact Mass427.13
IUPAC Name2-[(5-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetic acid
SMILESCC(C)(C)c1cc(NC(C(=O)O)c2ccc(OC(F)(F)F)c(F)c2)n2ncnc2n1
InChIInChI=1S/C18H17F4N5O3/c1-17(2,3)12-7-13(27-16(25-12)23-8-24-27)26-14(15(28)29)9-4-5-11(10(19)6-9)30-18(20,21)22/h4-8,14,26H,1-3H3,(H,28,29)
InChIKeyJSXTZELHEPLQNB-UHFFFAOYSA-N
XLogP3.70
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[(5-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetic acid (CID 134611443) is 2-[(5-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[(5-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[(5-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetic acid is CC(C)(C)c1cc(NC(C(=O)O)c2ccc(OC(F)(F)F)c(F)c2)n2ncnc2n1.
What is the InChIKey of 2-[(5-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is JSXTZELHEPLQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N5O3/c1-17(2,3)12-7-13(27-16(25-12)23-8-24-27)26-14(15(28)29)9-4-5-11(10(19)6-9)30-18(20,21)22/h4-8,14,26H,1-3H3,(H,28,29).
What are the key properties of 2-[(5-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetic acid?
2-[(5-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 427.36 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 134611443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).