[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate

C17H16FN5O2 — CID 58514411

IUPAC[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate
SMILESO=C(OC[C@H]1CCCN1c1ccnc2ncnn12)c1ccc(F)cc1
InChIInChI=1S/C17H16FN5O2/c18-13-5-3-12(4-6-13)16(24)25-10-14-2-1-9-22(14)15-7-8-19-17-20-11-21-23(15)17/h3-8,11,14H,1-2,9-10H2/t14-/m1/s1
InChIKeyYYAVNYOZNNCZQN-CQSZACIVSA-N
MW341.35 g/mol
LogP2.09
Rot. Bonds4

About [(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate

[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate (PubChem CID 58514411) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is [(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate
PubChem CID58514411
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate
SMILESO=C(OC[C@H]1CCCN1c1ccnc2ncnn12)c1ccc(F)cc1
InChIInChI=1S/C17H16FN5O2/c18-13-5-3-12(4-6-13)16(24)25-10-14-2-1-9-22(14)15-7-8-19-17-20-11-21-23(15)17/h3-8,11,14H,1-2,9-10H2/t14-/m1/s1
InChIKeyYYAVNYOZNNCZQN-CQSZACIVSA-N
XLogP2.09
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate?
The IUPAC name of [(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate (CID 58514411) is [(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate.
What is the SMILES notation for [(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate?
The canonical SMILES for [(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate is O=C(OC[C@H]1CCCN1c1ccnc2ncnn12)c1ccc(F)cc1.
What is the InChIKey of [(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate?
The InChIKey is YYAVNYOZNNCZQN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16FN5O2/c18-13-5-3-12(4-6-13)16(24)25-10-14-2-1-9-22(14)15-7-8-19-17-20-11-21-23(15)17/h3-8,11,14H,1-2,9-10H2/t14-/m1/s1.
What are the key properties of [(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate?
[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate has a molecular weight of 341.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate is sourced from PubChem (CID 58514411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).