N-[(4-fluorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide

C18H19FN6O2 — CID 53201479

IUPACN-[(4-fluorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc2nc(N3CCCC3)ccn2c1=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H19FN6O2/c19-14-5-3-13(4-6-14)11-20-16(26)12-25-18(27)24-10-7-15(21-17(24)22-25)23-8-1-2-9-23/h3-7,10H,1-2,8-9,11-12H2,(H,20,26)
InChIKeyKFSITBNNOICAJF-UHFFFAOYSA-N
MW370.39 g/mol
LogP0.95
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide

N-[(4-fluorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide (PubChem CID 53201479) has the molecular formula C18H19FN6O2 and a molecular weight of 370.39 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
PubChem CID53201479
Molecular FormulaC18H19FN6O2
Molecular Weight370.39 g/mol
Exact Mass370.16
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc2nc(N3CCCC3)ccn2c1=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H19FN6O2/c19-14-5-3-13(4-6-14)11-20-16(26)12-25-18(27)24-10-7-15(21-17(24)22-25)23-8-1-2-9-23/h3-7,10H,1-2,8-9,11-12H2,(H,20,26)
InChIKeyKFSITBNNOICAJF-UHFFFAOYSA-N
XLogP0.95
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide (CID 53201479) is N-[(4-fluorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide is O=C(Cn1nc2nc(N3CCCC3)ccn2c1=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide?
The InChIKey is KFSITBNNOICAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O2/c19-14-5-3-13(4-6-14)11-20-16(26)12-25-18(27)24-10-7-15(21-17(24)22-25)23-8-1-2-9-23/h3-7,10H,1-2,8-9,11-12H2,(H,20,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide?
N-[(4-fluorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide has a molecular weight of 370.39 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 53201479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).