sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride

C25H18ClF3N3NaO5 — CID 173468737

About sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride

sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride (PubChem CID 173468737) has the molecular formula C25H18ClF3N3NaO5 and a molecular weight of 555.87 g/mol. Its IUPAC name is sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride.

Molecular Properties

• Compound Name: sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride
• PubChem CID: 173468737
• Molecular Formula: C25H18ClF3N3NaO5
• Molecular Weight: 555.87 g/mol
• Exact Mass: 555.08
• IUPAC Name: sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride
• SMILES: O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)NCCO)ccc23)cc1.[H-].[Na+]
• InChI: InChI=1S/C25H17ClF3N3O5.Na.H/c26-18-3-1-2-17(25(27,28)29)20(18)23(35)32-19-12-15(22(34)30-10-11-33)8-9-16(19)21(31-32)13-4-6-14(7-5-13)24(36)37;;/h1-9,12,33H,10-11H2,(H,30,34)(H,36,37);;/q;+1;-1
• InChIKey: QKXDQQURYBFWGP-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 121.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.87
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride?

The IUPAC name of sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride (CID 173468737) is sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride.

What is the SMILES notation for sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride?

The canonical SMILES for sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)NCCO)ccc23)cc1.[H-].[Na+].

What is the InChIKey of sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride?

The InChIKey is QKXDQQURYBFWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N3O5.Na.H/c26-18-3-1-2-17(25(27,28)29)20(18)23(35)32-19-12-15(22(34)30-10-11-33)8-9-16(19)21(31-32)13-4-6-14(7-5-13)24(36)37;;/h1-9,12,33H,10-11H2,(H,30,34)(H,36,37);;/q;+1;-1.

What are the key properties of sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride?

sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride has a molecular weight of 555.87 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride is sourced from PubChem (CID 173468737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).