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

C16H16BrClN4O — CID 24768249

IUPAC1-(2-bromophenyl)-3-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(Cl)cn2)C1
InChIInChI=1S/C16H16BrClN4O/c17-13-3-1-2-4-14(13)21-16(23)20-12-7-8-22(10-12)15-6-5-11(18)9-19-15/h1-6,9,12H,7-8,10H2,(H2,20,21,23)/t12-/m1/s1
InChIKeySSYGSDUHVKYRFR-GFCCVEGCSA-N
MW395.69 g/mol
LogP3.90
Rot. Bonds3

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

1-(2-bromophenyl)-3-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]urea (PubChem CID 24768249) has the molecular formula C16H16BrClN4O and a molecular weight of 395.69 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]urea
PubChem CID24768249
Molecular FormulaC16H16BrClN4O
Molecular Weight395.69 g/mol
Exact Mass394.02
IUPAC Name1-(2-bromophenyl)-3-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(Cl)cn2)C1
InChIInChI=1S/C16H16BrClN4O/c17-13-3-1-2-4-14(13)21-16(23)20-12-7-8-22(10-12)15-6-5-11(18)9-19-15/h1-6,9,12H,7-8,10H2,(H2,20,21,23)/t12-/m1/s1
InChIKeySSYGSDUHVKYRFR-GFCCVEGCSA-N
XLogP3.90
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.69
LogP ≤ 53.90
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-chloro-2-pyridinyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]urea (CID 24768249) is 1-(2-bromophenyl)-3-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]urea is O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(Cl)cn2)C1.
What is the InChIKey of 1-(2-bromophenyl)-3-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]urea?
The InChIKey is SSYGSDUHVKYRFR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16BrClN4O/c17-13-3-1-2-4-14(13)21-16(23)20-12-7-8-22(10-12)15-6-5-11(18)9-19-15/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-chloro-2-pyridinyl)pyrrolidin-3-yl]urea?
1-(2-bromophenyl)-3-[(3R)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]urea has a molecular weight of 395.69 g/mol, XLogP of 3.90, 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-chloro-2-pyridinyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 24768249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).