[(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl]pyrrolidin-2-yl]methanol

C18H25FN4O2 — CID 133120956

IUPAC[(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl]pyrrolidin-2-yl]methanol
SMILESCCCc1nnc(NC[C@@H]2C[C@H](CO)N(C)[C@@H]2c2ccccc2F)o1
InChIInChI=1S/C18H25FN4O2/c1-3-6-16-21-22-18(25-16)20-10-12-9-13(11-24)23(2)17(12)14-7-4-5-8-15(14)19/h4-5,7-8,12-13,17,24H,3,6,9-11H2,1-2H3,(H,20,22)/t12-,13+,17-/m0/s1
InChIKeyGBYVDZPMZPFHNC-AHIWAGSCSA-N
MW348.42 g/mol
LogP2.63
Rot. Bonds7

About [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl]pyrrolidin-2-yl]methanol

[(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl]pyrrolidin-2-yl]methanol (PubChem CID 133120956) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl]pyrrolidin-2-yl]methanol
PubChem CID133120956
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name[(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl]pyrrolidin-2-yl]methanol
SMILESCCCc1nnc(NC[C@@H]2C[C@H](CO)N(C)[C@@H]2c2ccccc2F)o1
InChIInChI=1S/C18H25FN4O2/c1-3-6-16-21-22-18(25-16)20-10-12-9-13(11-24)23(2)17(12)14-7-4-5-8-15(14)19/h4-5,7-8,12-13,17,24H,3,6,9-11H2,1-2H3,(H,20,22)/t12-,13+,17-/m0/s1
InChIKeyGBYVDZPMZPFHNC-AHIWAGSCSA-N
XLogP2.63
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl]pyrrolidin-2-yl]methanol (CID 133120956) is [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl]pyrrolidin-2-yl]methanol is CCCc1nnc(NC[C@@H]2C[C@H](CO)N(C)[C@@H]2c2ccccc2F)o1.
What is the InChIKey of [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is GBYVDZPMZPFHNC-AHIWAGSCSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-3-6-16-21-22-18(25-16)20-10-12-9-13(11-24)23(2)17(12)14-7-4-5-8-15(14)19/h4-5,7-8,12-13,17,24H,3,6,9-11H2,1-2H3,(H,20,22)/t12-,13+,17-/m0/s1.
What are the key properties of [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl]pyrrolidin-2-yl]methanol?
[(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 348.42 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 133120956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).