8-bromo-4-(3-chloro-4-fluoroanilino)-6-[(4-phenyl-1H-imidazol-5-yl)methylamino]quinoline-3-carbonitrile

C26H17BrClFN6 — CID 69258927

IUPAC8-bromo-4-(3-chloro-4-fluoroanilino)-6-[(4-phenyl-1H-imidazol-5-yl)methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Br)cc(NCc3[nH]cnc3-c3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H17BrClFN6/c27-20-9-18(31-13-23-25(34-14-33-23)15-4-2-1-3-5-15)8-19-24(16(11-30)12-32-26(19)20)35-17-6-7-22(29)21(28)10-17/h1-10,12,14,31H,13H2,(H,32,35)(H,33,34)
InChIKeyUYILVVLZNVOPLA-UHFFFAOYSA-N
MW547.82 g/mol
LogP7.41
Rot. Bonds6

About 8-bromo-4-(3-chloro-4-fluoroanilino)-6-[(4-phenyl-1H-imidazol-5-yl)methylamino]quinoline-3-carbonitrile

8-bromo-4-(3-chloro-4-fluoroanilino)-6-[(4-phenyl-1H-imidazol-5-yl)methylamino]quinoline-3-carbonitrile (PubChem CID 69258927) has the molecular formula C26H17BrClFN6 and a molecular weight of 547.82 g/mol. Its IUPAC name is 8-bromo-4-(3-chloro-4-fluoroanilino)-6-[(4-phenyl-1H-imidazol-5-yl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-bromo-4-(3-chloro-4-fluoroanilino)-6-[(4-phenyl-1H-imidazol-5-yl)methylamino]quinoline-3-carbonitrile
PubChem CID69258927
Molecular FormulaC26H17BrClFN6
Molecular Weight547.82 g/mol
Exact Mass546.04
IUPAC Name8-bromo-4-(3-chloro-4-fluoroanilino)-6-[(4-phenyl-1H-imidazol-5-yl)methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Br)cc(NCc3[nH]cnc3-c3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H17BrClFN6/c27-20-9-18(31-13-23-25(34-14-33-23)15-4-2-1-3-5-15)8-19-24(16(11-30)12-32-26(19)20)35-17-6-7-22(29)21(28)10-17/h1-10,12,14,31H,13H2,(H,32,35)(H,33,34)
InChIKeyUYILVVLZNVOPLA-UHFFFAOYSA-N
XLogP7.41
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.82
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-(3-chloro-4-fluoroanilino)-6-[(4-phenyl-1H-imidazol-5-yl)methylamino]quinoline-3-carbonitrile?
The IUPAC name of 8-bromo-4-(3-chloro-4-fluoroanilino)-6-[(4-phenyl-1H-imidazol-5-yl)methylamino]quinoline-3-carbonitrile (CID 69258927) is 8-bromo-4-(3-chloro-4-fluoroanilino)-6-[(4-phenyl-1H-imidazol-5-yl)methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-bromo-4-(3-chloro-4-fluoroanilino)-6-[(4-phenyl-1H-imidazol-5-yl)methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 8-bromo-4-(3-chloro-4-fluoroanilino)-6-[(4-phenyl-1H-imidazol-5-yl)methylamino]quinoline-3-carbonitrile is N#Cc1cnc2c(Br)cc(NCc3[nH]cnc3-c3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 8-bromo-4-(3-chloro-4-fluoroanilino)-6-[(4-phenyl-1H-imidazol-5-yl)methylamino]quinoline-3-carbonitrile?
The InChIKey is UYILVVLZNVOPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrClFN6/c27-20-9-18(31-13-23-25(34-14-33-23)15-4-2-1-3-5-15)8-19-24(16(11-30)12-32-26(19)20)35-17-6-7-22(29)21(28)10-17/h1-10,12,14,31H,13H2,(H,32,35)(H,33,34).
What are the key properties of 8-bromo-4-(3-chloro-4-fluoroanilino)-6-[(4-phenyl-1H-imidazol-5-yl)methylamino]quinoline-3-carbonitrile?
8-bromo-4-(3-chloro-4-fluoroanilino)-6-[(4-phenyl-1H-imidazol-5-yl)methylamino]quinoline-3-carbonitrile has a molecular weight of 547.82 g/mol, XLogP of 7.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-(3-chloro-4-fluoroanilino)-6-[(4-phenyl-1H-imidazol-5-yl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 69258927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).