1-[2-carbamoyl-2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxopyridazine-4-carboxylic acid

C23H18ClF3N6O5 — CID 67544156

About 1-[2-carbamoyl-2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxopyridazine-4-carboxylic acid

1-[2-carbamoyl-2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxopyridazine-4-carboxylic acid (PubChem CID 67544156) has the molecular formula C23H18ClF3N6O5 and a molecular weight of 550.88 g/mol. Its IUPAC name is 1-[2-carbamoyl-2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxopyridazine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-carbamoyl-2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxopyridazine-4-carboxylic acid
• PubChem CID: 67544156
• Molecular Formula: C23H18ClF3N6O5
• Molecular Weight: 550.88 g/mol
• Exact Mass: 550.10
• IUPAC Name: 1-[2-carbamoyl-2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxopyridazine-4-carboxylic acid
• SMILES: NC(=O)C1(C(=O)NCc2ccc(Nc3ccc(Cl)cc3C(F)(F)F)cn2)CC1n1ncc(C(=O)O)cc1=O
• InChI: InChI=1S/C23H18ClF3N6O5/c24-12-1-4-16(15(6-12)23(25,26)27)32-14-3-2-13(29-10-14)9-30-21(38)22(20(28)37)7-17(22)33-18(34)5-11(8-31-33)19(35)36/h1-6,8,10,17,32H,7,9H2,(H2,28,37)(H,30,38)(H,35,36)
• InChIKey: CLIGOKQXQMDKEF-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 169.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.88
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-carbamoyl-2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxopyridazine-4-carboxylic acid?

The IUPAC name of 1-[2-carbamoyl-2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxopyridazine-4-carboxylic acid (CID 67544156) is 1-[2-carbamoyl-2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxopyridazine-4-carboxylic acid.

What is the SMILES notation for 1-[2-carbamoyl-2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxopyridazine-4-carboxylic acid?

The canonical SMILES for 1-[2-carbamoyl-2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxopyridazine-4-carboxylic acid is NC(=O)C1(C(=O)NCc2ccc(Nc3ccc(Cl)cc3C(F)(F)F)cn2)CC1n1ncc(C(=O)O)cc1=O.

What is the InChIKey of 1-[2-carbamoyl-2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxopyridazine-4-carboxylic acid?

The InChIKey is CLIGOKQXQMDKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N6O5/c24-12-1-4-16(15(6-12)23(25,26)27)32-14-3-2-13(29-10-14)9-30-21(38)22(20(28)37)7-17(22)33-18(34)5-11(8-31-33)19(35)36/h1-6,8,10,17,32H,7,9H2,(H2,28,37)(H,30,38)(H,35,36).

What are the key properties of 1-[2-carbamoyl-2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxopyridazine-4-carboxylic acid?

1-[2-carbamoyl-2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxopyridazine-4-carboxylic acid has a molecular weight of 550.88 g/mol, XLogP of 2.49, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-carbamoyl-2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 67544156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).