9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one

C25H12BrClF2N4O — CID 59375455

IUPAC9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESO=c1[nH]cc(C#Cc2cccnc2)c2nc(Nc3c(F)cc(F)cc3Cl)c3ccc(Br)cc3c12
InChIInChI=1S/C25H12BrClF2N4O/c26-15-5-6-17-18(8-15)21-22(32-24(17)33-23-19(27)9-16(28)10-20(23)29)14(12-31-25(21)34)4-3-13-2-1-7-30-11-13/h1-2,5-12H,(H,31,34)(H,32,33)
InChIKeyBJKQLAKQKXJASG-UHFFFAOYSA-N
MW537.75 g/mol
LogP6.31
Rot. Bonds2

About 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one

9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 59375455) has the molecular formula C25H12BrClF2N4O and a molecular weight of 537.75 g/mol. Its IUPAC name is 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID59375455
Molecular FormulaC25H12BrClF2N4O
Molecular Weight537.75 g/mol
Exact Mass535.99
IUPAC Name9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESO=c1[nH]cc(C#Cc2cccnc2)c2nc(Nc3c(F)cc(F)cc3Cl)c3ccc(Br)cc3c12
InChIInChI=1S/C25H12BrClF2N4O/c26-15-5-6-17-18(8-15)21-22(32-24(17)33-23-19(27)9-16(28)10-20(23)29)14(12-31-25(21)34)4-3-13-2-1-7-30-11-13/h1-2,5-12H,(H,31,34)(H,32,33)
InChIKeyBJKQLAKQKXJASG-UHFFFAOYSA-N
XLogP6.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one (CID 59375455) is 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one is O=c1[nH]cc(C#Cc2cccnc2)c2nc(Nc3c(F)cc(F)cc3Cl)c3ccc(Br)cc3c12.
What is the InChIKey of 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is BJKQLAKQKXJASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12BrClF2N4O/c26-15-5-6-17-18(8-15)21-22(32-24(17)33-23-19(27)9-16(28)10-20(23)29)14(12-31-25(21)34)4-3-13-2-1-7-30-11-13/h1-2,5-12H,(H,31,34)(H,32,33).
What are the key properties of 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one?
9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 537.75 g/mol, XLogP of 6.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 59375455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).