N-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

C27H22F3N5O2 — CID 155386697

About N-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

N-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (PubChem CID 155386697) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is N-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
• PubChem CID: 155386697
• Molecular Formula: C27H22F3N5O2
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.17
• IUPAC Name: N-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
• SMILES: Nc1n[nH]c2cccc(C#Cc3cccc(NC(=O)c4cc(N5CCOCC5)cc(C(F)(F)F)c4)c3)c12
• InChI: InChI=1S/C27H22F3N5O2/c28-27(29,30)20-14-19(15-22(16-20)35-9-11-37-12-10-35)26(36)32-21-5-1-3-17(13-21)7-8-18-4-2-6-23-24(18)25(31)34-33-23/h1-6,13-16H,9-12H2,(H,32,36)(H3,31,33,34)
• InChIKey: XTAVRPBOWLIGCW-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 96.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (CID 155386697) is N-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is Nc1n[nH]c2cccc(C#Cc3cccc(NC(=O)c4cc(N5CCOCC5)cc(C(F)(F)F)c4)c3)c12.

What is the InChIKey of N-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

The InChIKey is XTAVRPBOWLIGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c28-27(29,30)20-14-19(15-22(16-20)35-9-11-37-12-10-35)26(36)32-21-5-1-3-17(13-21)7-8-18-4-2-6-23-24(18)25(31)34-33-23/h1-6,13-16H,9-12H2,(H,32,36)(H3,31,33,34).

What are the key properties of N-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

N-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide has a molecular weight of 505.50 g/mol, XLogP of 4.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 155386697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).