2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid

C18H18FN5O3 — CID 122110076

IUPAC2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid
SMILESCc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C18H18FN5O3/c1-10-14(11(2)24-18(22-10)20-9-21-24)5-6-16(25)23-13-4-3-12(7-17(26)27)15(19)8-13/h3-4,8-9H,5-7H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyVQGULKRYMFQKPE-UHFFFAOYSA-N
MW371.37 g/mol
LogP2.08
Rot. Bonds6

About 2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid

2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid (PubChem CID 122110076) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid
PubChem CID122110076
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Name2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid
SMILESCc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C18H18FN5O3/c1-10-14(11(2)24-18(22-10)20-9-21-24)5-6-16(25)23-13-4-3-12(7-17(26)27)15(19)8-13/h3-4,8-9H,5-7H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyVQGULKRYMFQKPE-UHFFFAOYSA-N
XLogP2.08
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid (CID 122110076) is 2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid is Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(CC(=O)O)c(F)c1.
What is the InChIKey of 2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid?
The InChIKey is VQGULKRYMFQKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-10-14(11(2)24-18(22-10)20-9-21-24)5-6-16(25)23-13-4-3-12(7-17(26)27)15(19)8-13/h3-4,8-9H,5-7H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid?
2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid has a molecular weight of 371.37 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 122110076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).