2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole

C17H16FN5O2 — CID 51137939

IUPAC2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESFc1ccc(OCc2nnc([C@H]3CCN(c4ncccn4)C3)o2)cc1
InChIInChI=1S/C17H16FN5O2/c18-13-2-4-14(5-3-13)24-11-15-21-22-16(25-15)12-6-9-23(10-12)17-19-7-1-8-20-17/h1-5,7-8,12H,6,9-11H2/t12-/m0/s1
InChIKeyISLHUTWWZAFERX-LBPRGKRZSA-N
MW341.35 g/mol
LogP2.57
Rot. Bonds5

About 2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole

2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole (PubChem CID 51137939) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole
PubChem CID51137939
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESFc1ccc(OCc2nnc([C@H]3CCN(c4ncccn4)C3)o2)cc1
InChIInChI=1S/C17H16FN5O2/c18-13-2-4-14(5-3-13)24-11-15-21-22-16(25-15)12-6-9-23(10-12)17-19-7-1-8-20-17/h1-5,7-8,12H,6,9-11H2/t12-/m0/s1
InChIKeyISLHUTWWZAFERX-LBPRGKRZSA-N
XLogP2.57
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-fluorophenoxy)methyl]-5-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1,3,4-oxadiazole
CID 75615927
2-[(4-fluorophenoxy)methyl]-5-(1-methylpyrrolidin-3-yl)-1,3,4-oxadiazole
CID 75615590
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole
CID 75615595
2-phenyl-5-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1,3,4-oxadiazole
CID 75615908
(1R,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97485750
2-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]pyrimidine
CID 125013337
2-cyclopropyl-5-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3,4-oxadiazole
CID 72861198
(2S)-2-[5-[2-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine
CID 129335247
2-[(2-chlorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole
CID 5133168
2-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-5-propyl-1,3,4-oxadiazole
CID 97192725
1-[4-cyano-2-[(4-fluorophenoxy)methyl]-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 1080230
5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole
CID 124990277

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole (CID 51137939) is 2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole is Fc1ccc(OCc2nnc([C@H]3CCN(c4ncccn4)C3)o2)cc1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole?
The InChIKey is ISLHUTWWZAFERX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16FN5O2/c18-13-2-4-14(5-3-13)24-11-15-21-22-16(25-15)12-6-9-23(10-12)17-19-7-1-8-20-17/h1-5,7-8,12H,6,9-11H2/t12-/m0/s1.
What are the key properties of 2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole?
2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole has a molecular weight of 341.35 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 51137939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).