5-bromo-2-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide

C21H18BrClN4O — CID 41077945

IUPAC5-bromo-2-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C21H18BrClN4O/c22-15-5-8-18(23)17(13-15)21(28)24-16-6-3-14(4-7-16)19-9-10-20(26-25-19)27-11-1-2-12-27/h3-10,13H,1-2,11-12H2,(H,24,28)
InChIKeyTVTVZQIARKNRLG-UHFFFAOYSA-N
MW457.76 g/mol
LogP5.41
Rot. Bonds4

About 5-bromo-2-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide

5-bromo-2-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide (PubChem CID 41077945) has the molecular formula C21H18BrClN4O and a molecular weight of 457.76 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
PubChem CID41077945
Molecular FormulaC21H18BrClN4O
Molecular Weight457.76 g/mol
Exact Mass456.04
IUPAC Name5-bromo-2-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C21H18BrClN4O/c22-15-5-8-18(23)17(13-15)21(28)24-16-6-3-14(4-7-16)19-9-10-20(26-25-19)27-11-1-2-12-27/h3-10,13H,1-2,11-12H2,(H,24,28)
InChIKeyTVTVZQIARKNRLG-UHFFFAOYSA-N
XLogP5.41
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.76
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide (CID 41077945) is 5-bromo-2-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide is O=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide?
The InChIKey is TVTVZQIARKNRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN4O/c22-15-5-8-18(23)17(13-15)21(28)24-16-6-3-14(4-7-16)19-9-10-20(26-25-19)27-11-1-2-12-27/h3-10,13H,1-2,11-12H2,(H,24,28).
What are the key properties of 5-bromo-2-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide?
5-bromo-2-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide has a molecular weight of 457.76 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide is sourced from PubChem (CID 41077945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).