1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea

C17H22FN5O2 — CID 74577549

IUPAC1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
SMILESCC(C)c1noc(C2CC(NC(=O)Nc3ccc(F)cc3)CN2C)n1
InChIInChI=1S/C17H22FN5O2/c1-10(2)15-21-16(25-22-15)14-8-13(9-23(14)3)20-17(24)19-12-6-4-11(18)5-7-12/h4-7,10,13-14H,8-9H2,1-3H3,(H2,19,20,24)
InChIKeyHSPOWMLPGHPYGP-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.90
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea

1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea (PubChem CID 74577549) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
PubChem CID74577549
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
SMILESCC(C)c1noc(C2CC(NC(=O)Nc3ccc(F)cc3)CN2C)n1
InChIInChI=1S/C17H22FN5O2/c1-10(2)15-21-16(25-22-15)14-8-13(9-23(14)3)20-17(24)19-12-6-4-11(18)5-7-12/h4-7,10,13-14H,8-9H2,1-3H3,(H2,19,20,24)
InChIKeyHSPOWMLPGHPYGP-UHFFFAOYSA-N
XLogP2.90
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea (CID 74577549) is 1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea is CC(C)c1noc(C2CC(NC(=O)Nc3ccc(F)cc3)CN2C)n1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea?
The InChIKey is HSPOWMLPGHPYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-10(2)15-21-16(25-22-15)14-8-13(9-23(14)3)20-17(24)19-12-6-4-11(18)5-7-12/h4-7,10,13-14H,8-9H2,1-3H3,(H2,19,20,24).
What are the key properties of 1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea?
1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea has a molecular weight of 347.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 74577549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).