5-(2-chloro-4,6-difluoroanilino)-9-(1H-pyrazol-5-yl)-2H-benzo[h][2,6]naphthyridin-1-one

C21H12ClF2N5O — CID 25226758

IUPAC5-(2-chloro-4,6-difluoroanilino)-9-(1H-pyrazol-5-yl)-2H-benzo[h][2,6]naphthyridin-1-one
SMILESO=c1[nH]ccc2c(Nc3c(F)cc(F)cc3Cl)nc3ccc(-c4ccn[nH]4)cc3c12
InChIInChI=1S/C21H12ClF2N5O/c22-14-8-11(23)9-15(24)19(14)28-20-12-3-5-25-21(30)18(12)13-7-10(1-2-17(13)27-20)16-4-6-26-29-16/h1-9H,(H,25,30)(H,26,29)(H,27,28)
InChIKeyROWWNTUZKOMJRG-UHFFFAOYSA-N
MW423.81 g/mol
LogP5.14
Rot. Bonds3

About 5-(2-chloro-4,6-difluoroanilino)-9-(1H-pyrazol-5-yl)-2H-benzo[h][2,6]naphthyridin-1-one

5-(2-chloro-4,6-difluoroanilino)-9-(1H-pyrazol-5-yl)-2H-benzo[h][2,6]naphthyridin-1-one (PubChem CID 25226758) has the molecular formula C21H12ClF2N5O and a molecular weight of 423.81 g/mol. Its IUPAC name is 5-(2-chloro-4,6-difluoroanilino)-9-(1H-pyrazol-5-yl)-2H-benzo[h][2,6]naphthyridin-1-one.

Molecular Properties

Compound Name5-(2-chloro-4,6-difluoroanilino)-9-(1H-pyrazol-5-yl)-2H-benzo[h][2,6]naphthyridin-1-one
PubChem CID25226758
Molecular FormulaC21H12ClF2N5O
Molecular Weight423.81 g/mol
Exact Mass423.07
IUPAC Name5-(2-chloro-4,6-difluoroanilino)-9-(1H-pyrazol-5-yl)-2H-benzo[h][2,6]naphthyridin-1-one
SMILESO=c1[nH]ccc2c(Nc3c(F)cc(F)cc3Cl)nc3ccc(-c4ccn[nH]4)cc3c12
InChIInChI=1S/C21H12ClF2N5O/c22-14-8-11(23)9-15(24)19(14)28-20-12-3-5-25-21(30)18(12)13-7-10(1-2-17(13)27-20)16-4-6-26-29-16/h1-9H,(H,25,30)(H,26,29)(H,27,28)
InChIKeyROWWNTUZKOMJRG-UHFFFAOYSA-N
XLogP5.14
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.81
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4,6-difluoroanilino)-9-(1H-pyrazol-5-yl)-2H-benzo[h][2,6]naphthyridin-1-one?
The IUPAC name of 5-(2-chloro-4,6-difluoroanilino)-9-(1H-pyrazol-5-yl)-2H-benzo[h][2,6]naphthyridin-1-one (CID 25226758) is 5-(2-chloro-4,6-difluoroanilino)-9-(1H-pyrazol-5-yl)-2H-benzo[h][2,6]naphthyridin-1-one.
What is the SMILES notation for 5-(2-chloro-4,6-difluoroanilino)-9-(1H-pyrazol-5-yl)-2H-benzo[h][2,6]naphthyridin-1-one?
The canonical SMILES for 5-(2-chloro-4,6-difluoroanilino)-9-(1H-pyrazol-5-yl)-2H-benzo[h][2,6]naphthyridin-1-one is O=c1[nH]ccc2c(Nc3c(F)cc(F)cc3Cl)nc3ccc(-c4ccn[nH]4)cc3c12.
What is the InChIKey of 5-(2-chloro-4,6-difluoroanilino)-9-(1H-pyrazol-5-yl)-2H-benzo[h][2,6]naphthyridin-1-one?
The InChIKey is ROWWNTUZKOMJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2N5O/c22-14-8-11(23)9-15(24)19(14)28-20-12-3-5-25-21(30)18(12)13-7-10(1-2-17(13)27-20)16-4-6-26-29-16/h1-9H,(H,25,30)(H,26,29)(H,27,28).
What are the key properties of 5-(2-chloro-4,6-difluoroanilino)-9-(1H-pyrazol-5-yl)-2H-benzo[h][2,6]naphthyridin-1-one?
5-(2-chloro-4,6-difluoroanilino)-9-(1H-pyrazol-5-yl)-2H-benzo[h][2,6]naphthyridin-1-one has a molecular weight of 423.81 g/mol, XLogP of 5.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4,6-difluoroanilino)-9-(1H-pyrazol-5-yl)-2H-benzo[h][2,6]naphthyridin-1-one is sourced from PubChem (CID 25226758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).