1-(2-bromophenyl)-3-[(3R)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]urea

C16H16Br2N4O — CID 24768248

IUPAC1-(2-bromophenyl)-3-[(3R)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(Br)cn2)C1
InChIInChI=1S/C16H16Br2N4O/c17-11-5-6-15(19-9-11)22-8-7-12(10-22)20-16(23)21-14-4-2-1-3-13(14)18/h1-6,9,12H,7-8,10H2,(H2,20,21,23)/t12-/m1/s1
InChIKeyODUPBJDLYZOJJA-GFCCVEGCSA-N
MW440.14 g/mol
LogP4.01
Rot. Bonds3

About 1-(2-bromophenyl)-3-[(3R)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]urea

1-(2-bromophenyl)-3-[(3R)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]urea (PubChem CID 24768248) has the molecular formula C16H16Br2N4O and a molecular weight of 440.14 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[(3R)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[(3R)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]urea
PubChem CID24768248
Molecular FormulaC16H16Br2N4O
Molecular Weight440.14 g/mol
Exact Mass437.97
IUPAC Name1-(2-bromophenyl)-3-[(3R)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(Br)cn2)C1
InChIInChI=1S/C16H16Br2N4O/c17-11-5-6-15(19-9-11)22-8-7-12(10-22)20-16(23)21-14-4-2-1-3-13(14)18/h1-6,9,12H,7-8,10H2,(H2,20,21,23)/t12-/m1/s1
InChIKeyODUPBJDLYZOJJA-GFCCVEGCSA-N
XLogP4.01
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.14
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[(3R)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[(3R)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]urea (CID 24768248) is 1-(2-bromophenyl)-3-[(3R)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[(3R)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[(3R)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]urea is O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(Br)cn2)C1.
What is the InChIKey of 1-(2-bromophenyl)-3-[(3R)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]urea?
The InChIKey is ODUPBJDLYZOJJA-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16Br2N4O/c17-11-5-6-15(19-9-11)22-8-7-12(10-22)20-16(23)21-14-4-2-1-3-13(14)18/h1-6,9,12H,7-8,10H2,(H2,20,21,23)/t12-/m1/s1.
What are the key properties of 1-(2-bromophenyl)-3-[(3R)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]urea?
1-(2-bromophenyl)-3-[(3R)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]urea has a molecular weight of 440.14 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[(3R)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 24768248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).