1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea

C17H22FN5O2 — CID 100839495

IUPAC1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESCCc1noc([C@H](C)N2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C2)n1
InChIInChI=1S/C17H22FN5O2/c1-3-15-21-16(25-22-15)11(2)23-9-8-14(10-23)20-17(24)19-13-6-4-12(18)5-7-13/h4-7,11,14H,3,8-10H2,1-2H3,(H2,19,20,24)/t11-,14+/m0/s1
InChIKeyNAROBLWFHNDCNI-SMDDNHRTSA-N
MW347.39 g/mol
LogP2.73
Rot. Bonds5

About 1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea

1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 100839495) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID100839495
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESCCc1noc([C@H](C)N2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C2)n1
InChIInChI=1S/C17H22FN5O2/c1-3-15-21-16(25-22-15)11(2)23-9-8-14(10-23)20-17(24)19-13-6-4-12(18)5-7-13/h4-7,11,14H,3,8-10H2,1-2H3,(H2,19,20,24)/t11-,14+/m0/s1
InChIKeyNAROBLWFHNDCNI-SMDDNHRTSA-N
XLogP2.73
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 95623041
(3S)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-N-phenylpyrrolidin-3-amine
CID 52872567
(2R)-N-carbamoyl-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]propanamide
CID 98753870
(2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide
CID 100839499
1-[1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 120751537
[1-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]azepan-4-yl]urea
CID 167843276
1-[(3S)-1-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129488731
1-(4-fluorophenyl)-3-[(3R)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 95781588
1-(4-fluorophenyl)-3-[(3R)-1-(2-pyridin-4-ylethyl)pyrrolidin-3-yl]urea
CID 95336201
(3R)-3-[(4-fluorophenyl)carbamoylamino]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 95299167
1-[1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 75515961
(3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 95155477

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea (CID 100839495) is 1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea is CCc1noc([C@H](C)N2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C2)n1.
What is the InChIKey of 1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is NAROBLWFHNDCNI-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-3-15-21-16(25-22-15)11(2)23-9-8-14(10-23)20-17(24)19-13-6-4-12(18)5-7-13/h4-7,11,14H,3,8-10H2,1-2H3,(H2,19,20,24)/t11-,14+/m0/s1.
What are the key properties of 1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 347.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 100839495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).