2-(4-bromophenyl)-N-pyridin-3-ylquinoline-4-carboxamide

C21H14BrN3O — CID 4175928

IUPAC2-(4-bromophenyl)-N-pyridin-3-ylquinoline-4-carboxamide
SMILESO=C(Nc1cccnc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C21H14BrN3O/c22-15-9-7-14(8-10-15)20-12-18(17-5-1-2-6-19(17)25-20)21(26)24-16-4-3-11-23-13-16/h1-13H,(H,24,26)
InChIKeySJWFRESHMTUGEO-UHFFFAOYSA-N
MW404.27 g/mol
LogP5.31
Rot. Bonds3

About 2-(4-bromophenyl)-N-pyridin-3-ylquinoline-4-carboxamide

2-(4-bromophenyl)-N-pyridin-3-ylquinoline-4-carboxamide (PubChem CID 4175928) has the molecular formula C21H14BrN3O and a molecular weight of 404.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-pyridin-3-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-pyridin-3-ylquinoline-4-carboxamide
PubChem CID4175928
Molecular FormulaC21H14BrN3O
Molecular Weight404.27 g/mol
Exact Mass403.03
IUPAC Name2-(4-bromophenyl)-N-pyridin-3-ylquinoline-4-carboxamide
SMILESO=C(Nc1cccnc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C21H14BrN3O/c22-15-9-7-14(8-10-15)20-12-18(17-5-1-2-6-19(17)25-20)21(26)24-16-4-3-11-23-13-16/h1-13H,(H,24,26)
InChIKeySJWFRESHMTUGEO-UHFFFAOYSA-N
XLogP5.31
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.27
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-pyridin-3-ylquinoline-4-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-N-pyridin-3-ylquinoline-4-carboxamide (CID 4175928) is 2-(4-bromophenyl)-N-pyridin-3-ylquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-pyridin-3-ylquinoline-4-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-N-pyridin-3-ylquinoline-4-carboxamide is O=C(Nc1cccnc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-bromophenyl)-N-pyridin-3-ylquinoline-4-carboxamide?
The InChIKey is SJWFRESHMTUGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O/c22-15-9-7-14(8-10-15)20-12-18(17-5-1-2-6-19(17)25-20)21(26)24-16-4-3-11-23-13-16/h1-13H,(H,24,26).
What are the key properties of 2-(4-bromophenyl)-N-pyridin-3-ylquinoline-4-carboxamide?
2-(4-bromophenyl)-N-pyridin-3-ylquinoline-4-carboxamide has a molecular weight of 404.27 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-pyridin-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 4175928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).