N-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide

C18H10F3N5O — CID 113051140

IUPACN-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide
SMILESN#Cc1ccccc1Nc1ccc(NC(=O)c2ccc(F)c(F)c2F)nn1
InChIInChI=1S/C18H10F3N5O/c19-12-6-5-11(16(20)17(12)21)18(27)24-15-8-7-14(25-26-15)23-13-4-2-1-3-10(13)9-22/h1-8H,(H,23,25)(H,24,26,27)
InChIKeyXQVXEJDCGUYTCS-UHFFFAOYSA-N
MW369.31 g/mol
LogP3.76
Rot. Bonds4

About N-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide

N-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide (PubChem CID 113051140) has the molecular formula C18H10F3N5O and a molecular weight of 369.31 g/mol. Its IUPAC name is N-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide
PubChem CID113051140
Molecular FormulaC18H10F3N5O
Molecular Weight369.31 g/mol
Exact Mass369.08
IUPAC NameN-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide
SMILESN#Cc1ccccc1Nc1ccc(NC(=O)c2ccc(F)c(F)c2F)nn1
InChIInChI=1S/C18H10F3N5O/c19-12-6-5-11(16(20)17(12)21)18(27)24-15-8-7-14(25-26-15)23-13-4-2-1-3-10(13)9-22/h1-8H,(H,23,25)(H,24,26,27)
InChIKeyXQVXEJDCGUYTCS-UHFFFAOYSA-N
XLogP3.76
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[6-(2-cyanoanilino)pyridazin-3-yl]-3,4-difluorobenzamide
CID 113051139
N-(2-cyanophenyl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide
CID 109130365
N-[6-(2-cyanoanilino)pyridazin-3-yl]-2-(2-fluorophenyl)acetamide
CID 113051142
N-[6-(2-cyanoanilino)pyridazin-3-yl]pyridine-3-carboxamide
CID 113051134
1-[6-(2-cyanoanilino)pyridazin-3-yl]-3-propan-2-ylurea
CID 113051154
4-fluoro-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]benzamide
CID 113051478
6-(2-cyanoanilino)-N-(2,6-dichlorophenyl)pyridazine-3-carboxamide
CID 109130309
N-[5-(2-cyanoanilino)-2-pyridinyl]-4-fluorobenzamide
CID 113037053
N-(2-cyanophenyl)-6-(4-fluoroanilino)pyridazine-3-carboxamide
CID 109128508
2-chloro-N-[6-(2-fluoroanilino)pyridazin-3-yl]benzamide
CID 113047175
methyl 2-[[6-[(2-fluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate
CID 113049347
6-(2-bromoanilino)-N-(2-cyanophenyl)pyridazine-3-carboxamide
CID 109130126

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide (CID 113051140) is N-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide is N#Cc1ccccc1Nc1ccc(NC(=O)c2ccc(F)c(F)c2F)nn1.
What is the InChIKey of N-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide?
The InChIKey is XQVXEJDCGUYTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N5O/c19-12-6-5-11(16(20)17(12)21)18(27)24-15-8-7-14(25-26-15)23-13-4-2-1-3-10(13)9-22/h1-8H,(H,23,25)(H,24,26,27).
What are the key properties of N-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide?
N-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide has a molecular weight of 369.31 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 113051140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).