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

C23H22F3N7O4 — CID 67011483

IUPAC4-methylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCc1ccnc(C(N)=O)n1.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O3.C6H7N3O/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;1-4-2-3-8-6(9-4)5(7)10/h1-6H,7-10H2,(H,26,27);2-3H,1H3,(H2,7,10)
InChIKeyPBMBLUDTQZYALE-UHFFFAOYSA-N
MW517.47 g/mol
LogP2.04
Rot. Bonds4

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

4-methylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 67011483) has the molecular formula C23H22F3N7O4 and a molecular weight of 517.47 g/mol. Its IUPAC name is 4-methylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name4-methylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID67011483
Molecular FormulaC23H22F3N7O4
Molecular Weight517.47 g/mol
Exact Mass517.17
IUPAC Name4-methylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCc1ccnc(C(N)=O)n1.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O3.C6H7N3O/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;1-4-2-3-8-6(9-4)5(7)10/h1-6H,7-10H2,(H,26,27);2-3H,1H3,(H2,7,10)
InChIKeyPBMBLUDTQZYALE-UHFFFAOYSA-N
XLogP2.04
TPSA155.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 4-methylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 67011483) is 4-methylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 4-methylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 4-methylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is Cc1ccnc(C(N)=O)n1.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-methylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is PBMBLUDTQZYALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3.C6H7N3O/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;1-4-2-3-8-6(9-4)5(7)10/h1-6H,7-10H2,(H,26,27);2-3H,1H3,(H2,7,10).
What are the key properties of 4-methylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
4-methylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 517.47 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 67011483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).