N-[3-amino-4-(2-chloro-5-fluorophenoxy)-1-methyl-7-[2-(1-methylimidazol-4-yl)ethynyl]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C28H18ClF5N6O2 — CID 170435188

About N-[3-amino-4-(2-chloro-5-fluorophenoxy)-1-methyl-7-[2-(1-methylimidazol-4-yl)ethynyl]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-amino-4-(2-chloro-5-fluorophenoxy)-1-methyl-7-[2-(1-methylimidazol-4-yl)ethynyl]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170435188) has the molecular formula C28H18ClF5N6O2 and a molecular weight of 600.94 g/mol. Its IUPAC name is N-[3-amino-4-(2-chloro-5-fluorophenoxy)-1-methyl-7-[2-(1-methylimidazol-4-yl)ethynyl]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-amino-4-(2-chloro-5-fluorophenoxy)-1-methyl-7-[2-(1-methylimidazol-4-yl)ethynyl]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170435188
• Molecular Formula: C28H18ClF5N6O2
• Molecular Weight: 600.94 g/mol
• Exact Mass: 600.11
• IUPAC Name: N-[3-amino-4-(2-chloro-5-fluorophenoxy)-1-methyl-7-[2-(1-methylimidazol-4-yl)ethynyl]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cn1cnc(C#Cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c(Oc3cc(F)ccc3Cl)c3c(N)nn(C)c23)c1
• InChI: InChI=1S/C28H18ClF5N6O2/c1-39-12-19(36-13-39)5-3-14-9-21(37-27(41)15-7-16(28(32,33)34)10-18(31)8-15)25(23-24(14)40(2)38-26(23)35)42-22-11-17(30)4-6-20(22)29/h4,6-13H,1-2H3,(H2,35,38)(H,37,41)
• InChIKey: BFULGYYVXYKNQZ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 99.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.94
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-1-methyl-7-[2-(1-methylimidazol-4-yl)ethynyl]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-amino-4-(2-chloro-5-fluorophenoxy)-1-methyl-7-[2-(1-methylimidazol-4-yl)ethynyl]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170435188) is N-[3-amino-4-(2-chloro-5-fluorophenoxy)-1-methyl-7-[2-(1-methylimidazol-4-yl)ethynyl]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-amino-4-(2-chloro-5-fluorophenoxy)-1-methyl-7-[2-(1-methylimidazol-4-yl)ethynyl]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-amino-4-(2-chloro-5-fluorophenoxy)-1-methyl-7-[2-(1-methylimidazol-4-yl)ethynyl]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1cnc(C#Cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c(Oc3cc(F)ccc3Cl)c3c(N)nn(C)c23)c1.

What is the InChIKey of N-[3-amino-4-(2-chloro-5-fluorophenoxy)-1-methyl-7-[2-(1-methylimidazol-4-yl)ethynyl]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is BFULGYYVXYKNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF5N6O2/c1-39-12-19(36-13-39)5-3-14-9-21(37-27(41)15-7-16(28(32,33)34)10-18(31)8-15)25(23-24(14)40(2)38-26(23)35)42-22-11-17(30)4-6-20(22)29/h4,6-13H,1-2H3,(H2,35,38)(H,37,41).

What are the key properties of N-[3-amino-4-(2-chloro-5-fluorophenoxy)-1-methyl-7-[2-(1-methylimidazol-4-yl)ethynyl]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[3-amino-4-(2-chloro-5-fluorophenoxy)-1-methyl-7-[2-(1-methylimidazol-4-yl)ethynyl]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 600.94 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-4-(2-chloro-5-fluorophenoxy)-1-methyl-7-[2-(1-methylimidazol-4-yl)ethynyl]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170435188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).