7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

C17H16FN5O2 — CID 166434094

IUPAC7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCc1cc(N2CCC(c3cccc(F)c3)C2)n2nc(C(=O)O)nc2n1
InChIInChI=1S/C17H16FN5O2/c1-10-7-14(23-17(19-10)20-15(21-23)16(24)25)22-6-5-12(9-22)11-3-2-4-13(18)8-11/h2-4,7-8,12H,5-6,9H2,1H3,(H,24,25)
InChIKeyRWECVOOWFZXPTO-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.26
Rot. Bonds3

About 7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 166434094) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is 7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID166434094
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCc1cc(N2CCC(c3cccc(F)c3)C2)n2nc(C(=O)O)nc2n1
InChIInChI=1S/C17H16FN5O2/c1-10-7-14(23-17(19-10)20-15(21-23)16(24)25)22-6-5-12(9-22)11-3-2-4-13(18)8-11/h2-4,7-8,12H,5-6,9H2,1H3,(H,24,25)
InChIKeyRWECVOOWFZXPTO-UHFFFAOYSA-N
XLogP2.26
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 166434094) is 7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is Cc1cc(N2CCC(c3cccc(F)c3)C2)n2nc(C(=O)O)nc2n1.
What is the InChIKey of 7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is RWECVOOWFZXPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2/c1-10-7-14(23-17(19-10)20-15(21-23)16(24)25)22-6-5-12(9-22)11-3-2-4-13(18)8-11/h2-4,7-8,12H,5-6,9H2,1H3,(H,24,25).
What are the key properties of 7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 341.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 166434094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).