1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea

C14H19FN6O3 — CID 128991400

IUPAC1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea
SMILESCc1nnc(N2C[C@@H](F)C[C@H]2CN(C)C(=O)Nc2nocc2C)o1
InChIInChI=1S/C14H19FN6O3/c1-8-7-23-19-12(8)16-13(22)20(3)6-11-4-10(15)5-21(11)14-18-17-9(2)24-14/h7,10-11H,4-6H2,1-3H3,(H,16,19,22)/t10-,11-/m0/s1
InChIKeyDNKDLQLAAFLLRG-QWRGUYRKSA-N
MW338.34 g/mol
LogP1.76
Rot. Bonds4

About 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea

1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea (PubChem CID 128991400) has the molecular formula C14H19FN6O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea
PubChem CID128991400
Molecular FormulaC14H19FN6O3
Molecular Weight338.34 g/mol
Exact Mass338.15
IUPAC Name1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea
SMILESCc1nnc(N2C[C@@H](F)C[C@H]2CN(C)C(=O)Nc2nocc2C)o1
InChIInChI=1S/C14H19FN6O3/c1-8-7-23-19-12(8)16-13(22)20(3)6-11-4-10(15)5-21(11)14-18-17-9(2)24-14/h7,10-11H,4-6H2,1-3H3,(H,16,19,22)/t10-,11-/m0/s1
InChIKeyDNKDLQLAAFLLRG-QWRGUYRKSA-N
XLogP1.76
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea (CID 128991400) is 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea is Cc1nnc(N2C[C@@H](F)C[C@H]2CN(C)C(=O)Nc2nocc2C)o1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is DNKDLQLAAFLLRG-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H19FN6O3/c1-8-7-23-19-12(8)16-13(22)20(3)6-11-4-10(15)5-21(11)14-18-17-9(2)24-14/h7,10-11H,4-6H2,1-3H3,(H,16,19,22)/t10-,11-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea?
1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 338.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 128991400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).