1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol

C16H17BrClN3O — CID 175067573

IUPAC1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol
SMILESOC1CCN(Cc2ccnc(Nc3cccc(Br)c3Cl)c2)C1
InChIInChI=1S/C16H17BrClN3O/c17-13-2-1-3-14(16(13)18)20-15-8-11(4-6-19-15)9-21-7-5-12(22)10-21/h1-4,6,8,12,22H,5,7,9-10H2,(H,19,20)
InChIKeyOXJNZHVFMYLWHT-UHFFFAOYSA-N
MW382.69 g/mol
LogP3.81
Rot. Bonds4

About 1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol

1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol (PubChem CID 175067573) has the molecular formula C16H17BrClN3O and a molecular weight of 382.69 g/mol. Its IUPAC name is 1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol
PubChem CID175067573
Molecular FormulaC16H17BrClN3O
Molecular Weight382.69 g/mol
Exact Mass381.02
IUPAC Name1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol
SMILESOC1CCN(Cc2ccnc(Nc3cccc(Br)c3Cl)c2)C1
InChIInChI=1S/C16H17BrClN3O/c17-13-2-1-3-14(16(13)18)20-15-8-11(4-6-19-15)9-21-7-5-12(22)10-21/h1-4,6,8,12,22H,5,7,9-10H2,(H,19,20)
InChIKeyOXJNZHVFMYLWHT-UHFFFAOYSA-N
XLogP3.81
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.69
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol (CID 175067573) is 1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol is OC1CCN(Cc2ccnc(Nc3cccc(Br)c3Cl)c2)C1.
What is the InChIKey of 1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol?
The InChIKey is OXJNZHVFMYLWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN3O/c17-13-2-1-3-14(16(13)18)20-15-8-11(4-6-19-15)9-21-7-5-12(22)10-21/h1-4,6,8,12,22H,5,7,9-10H2,(H,19,20).
What are the key properties of 1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol?
1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol has a molecular weight of 382.69 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 175067573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).