N-[3-amino-4-(2-chloro-5-fluorophenoxy)-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C27H20ClF5N4O3 — CID 170435295

About N-[3-amino-4-(2-chloro-5-fluorophenoxy)-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-amino-4-(2-chloro-5-fluorophenoxy)-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170435295) has the molecular formula C27H20ClF5N4O3 and a molecular weight of 578.93 g/mol. Its IUPAC name is N-[3-amino-4-(2-chloro-5-fluorophenoxy)-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-amino-4-(2-chloro-5-fluorophenoxy)-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170435295
• Molecular Formula: C27H20ClF5N4O3
• Molecular Weight: 578.93 g/mol
• Exact Mass: 578.11
• IUPAC Name: N-[3-amino-4-(2-chloro-5-fluorophenoxy)-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cn1nc(N)c2c(Oc3cc(F)ccc3Cl)c(NC(=O)c3cc(F)cc(C(F)(F)F)c3)cc(C#CC(C)(C)O)c21
• InChI: InChI=1S/C27H20ClF5N4O3/c1-26(2,39)7-6-13-10-19(35-25(38)14-8-15(27(31,32)33)11-17(30)9-14)23(21-22(13)37(3)36-24(21)34)40-20-12-16(29)4-5-18(20)28/h4-5,8-12,39H,1-3H3,(H2,34,36)(H,35,38)
• InChIKey: CFWBCXSFZZXWAM-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 102.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.93
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(2-chloro-5-fluorophenoxy)-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-amino-4-(2-chloro-5-fluorophenoxy)-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170435295) is N-[3-amino-4-(2-chloro-5-fluorophenoxy)-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-amino-4-(2-chloro-5-fluorophenoxy)-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-amino-4-(2-chloro-5-fluorophenoxy)-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1nc(N)c2c(Oc3cc(F)ccc3Cl)c(NC(=O)c3cc(F)cc(C(F)(F)F)c3)cc(C#CC(C)(C)O)c21.

What is the InChIKey of N-[3-amino-4-(2-chloro-5-fluorophenoxy)-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is CFWBCXSFZZXWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF5N4O3/c1-26(2,39)7-6-13-10-19(35-25(38)14-8-15(27(31,32)33)11-17(30)9-14)23(21-22(13)37(3)36-24(21)34)40-20-12-16(29)4-5-18(20)28/h4-5,8-12,39H,1-3H3,(H2,34,36)(H,35,38).

What are the key properties of N-[3-amino-4-(2-chloro-5-fluorophenoxy)-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[3-amino-4-(2-chloro-5-fluorophenoxy)-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 578.93 g/mol, XLogP of 6.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-4-(2-chloro-5-fluorophenoxy)-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170435295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).