4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(N'-cyano-N,N-dimethylcarbamimidoyl)indazol-3-yl]-3-fluorobenzoic acid

C26H16ClF4N5O3 — CID 73334736

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(N'-cyano-N,N-dimethylcarbamimidoyl)indazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(N'-cyano-N,N-dimethylcarbamimidoyl)indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73334736) has the molecular formula C26H16ClF4N5O3 and a molecular weight of 557.89 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(N'-cyano-N,N-dimethylcarbamimidoyl)indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(N'-cyano-N,N-dimethylcarbamimidoyl)indazol-3-yl]-3-fluorobenzoic acid
• PubChem CID: 73334736
• Molecular Formula: C26H16ClF4N5O3
• Molecular Weight: 557.89 g/mol
• Exact Mass: 557.09
• IUPAC Name: 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(N'-cyano-N,N-dimethylcarbamimidoyl)indazol-3-yl]-3-fluorobenzoic acid
• SMILES: CN(C)/C(=N\C#N)c1ccc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
• InChI: InChI=1S/C26H16ClF4N5O3/c1-35(2)23(33-12-32)13-6-9-16-20(11-13)36(24(37)21-17(26(29,30)31)4-3-5-18(21)27)34-22(16)15-8-7-14(25(38)39)10-19(15)28/h3-11H,1-2H3,(H,38,39)/b33-23-
• InChIKey: BTUVDHKIRBWMFA-SNCSUOKWSA-N
• XLogP: 5.69
• TPSA: 111.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.89
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(N'-cyano-N,N-dimethylcarbamimidoyl)indazol-3-yl]-3-fluorobenzoic acid?

The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(N'-cyano-N,N-dimethylcarbamimidoyl)indazol-3-yl]-3-fluorobenzoic acid (CID 73334736) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(N'-cyano-N,N-dimethylcarbamimidoyl)indazol-3-yl]-3-fluorobenzoic acid.

What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(N'-cyano-N,N-dimethylcarbamimidoyl)indazol-3-yl]-3-fluorobenzoic acid?

The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(N'-cyano-N,N-dimethylcarbamimidoyl)indazol-3-yl]-3-fluorobenzoic acid is CN(C)/C(=N\C#N)c1ccc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1.

What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(N'-cyano-N,N-dimethylcarbamimidoyl)indazol-3-yl]-3-fluorobenzoic acid?

The InChIKey is BTUVDHKIRBWMFA-SNCSUOKWSA-N. The full InChI is InChI=1S/C26H16ClF4N5O3/c1-35(2)23(33-12-32)13-6-9-16-20(11-13)36(24(37)21-17(26(29,30)31)4-3-5-18(21)27)34-22(16)15-8-7-14(25(38)39)10-19(15)28/h3-11H,1-2H3,(H,38,39)/b33-23-.

What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(N'-cyano-N,N-dimethylcarbamimidoyl)indazol-3-yl]-3-fluorobenzoic acid?

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(N'-cyano-N,N-dimethylcarbamimidoyl)indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 557.89 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(N'-cyano-N,N-dimethylcarbamimidoyl)indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73334736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).