5-cyanopyridine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

C24H20F3N7O4 — CID 67011465

IUPAC5-cyanopyridine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESN#Cc1ccc(C(N)=O)nc1.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O3.C7H5N3O/c18-17(19,20)12-4-2-1-3-11(12)15(25)24-9-7-23(8-10-24)13-5-6-21-22-14(13)16(26)27;8-3-5-1-2-6(7(9)11)10-4-5/h1-6H,7-10H2,(H,26,27);1-2,4H,(H2,9,11)
InChIKeyNYMVZBHTIUFPQR-UHFFFAOYSA-N
MW527.46 g/mol
LogP2.21
Rot. Bonds4

About 5-cyanopyridine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

5-cyanopyridine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 67011465) has the molecular formula C24H20F3N7O4 and a molecular weight of 527.46 g/mol. Its IUPAC name is 5-cyanopyridine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyanopyridine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID67011465
Molecular FormulaC24H20F3N7O4
Molecular Weight527.46 g/mol
Exact Mass527.15
IUPAC Name5-cyanopyridine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESN#Cc1ccc(C(N)=O)nc1.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O3.C7H5N3O/c18-17(19,20)12-4-2-1-3-11(12)15(25)24-9-7-23(8-10-24)13-5-6-21-22-14(13)16(26)27;8-3-5-1-2-6(7(9)11)10-4-5/h1-6H,7-10H2,(H,26,27);1-2,4H,(H2,9,11)
InChIKeyNYMVZBHTIUFPQR-UHFFFAOYSA-N
XLogP2.21
TPSA166.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyanopyridine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 5-cyanopyridine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 67011465) is 5-cyanopyridine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 5-cyanopyridine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 5-cyanopyridine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is N#Cc1ccc(C(N)=O)nc1.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 5-cyanopyridine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is NYMVZBHTIUFPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3.C7H5N3O/c18-17(19,20)12-4-2-1-3-11(12)15(25)24-9-7-23(8-10-24)13-5-6-21-22-14(13)16(26)27;8-3-5-1-2-6(7(9)11)10-4-5/h1-6H,7-10H2,(H,26,27);1-2,4H,(H2,9,11).
What are the key properties of 5-cyanopyridine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
5-cyanopyridine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 527.46 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyanopyridine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 67011465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).