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

C28H23F3N4O2 — CID 159819316

IUPAC2-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-1-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethanone
SMILESNc1n[nH]c2cccc(C#Cc3cccc(CC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)c12
InChIInChI=1S/C28H23F3N4O2/c29-28(30,31)22-17-21(9-10-24(22)35-11-13-37-14-12-35)25(36)16-19-4-1-3-18(15-19)7-8-20-5-2-6-23-26(20)27(32)34-33-23/h1-6,9-10,15,17H,11-14,16H2,(H3,32,33,34)
InChIKeyNMAHSYHAAMRQSX-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.83
Rot. Bonds4

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

2-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-1-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 159819316) has the molecular formula C28H23F3N4O2 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-1-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-1-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethanone
PubChem CID159819316
Molecular FormulaC28H23F3N4O2
Molecular Weight504.51 g/mol
Exact Mass504.18
IUPAC Name2-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-1-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethanone
SMILESNc1n[nH]c2cccc(C#Cc3cccc(CC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)c12
InChIInChI=1S/C28H23F3N4O2/c29-28(30,31)22-17-21(9-10-24(22)35-11-13-37-14-12-35)25(36)16-19-4-1-3-18(15-19)7-8-20-5-2-6-23-26(20)27(32)34-33-23/h1-6,9-10,15,17H,11-14,16H2,(H3,32,33,34)
InChIKeyNMAHSYHAAMRQSX-UHFFFAOYSA-N
XLogP4.83
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-1-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-1-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethanone (CID 159819316) is 2-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-1-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-1-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-1-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethanone is Nc1n[nH]c2cccc(C#Cc3cccc(CC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)c12.
What is the InChIKey of 2-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-1-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is NMAHSYHAAMRQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O2/c29-28(30,31)22-17-21(9-10-24(22)35-11-13-37-14-12-35)25(36)16-19-4-1-3-18(15-19)7-8-20-5-2-6-23-26(20)27(32)34-33-23/h1-6,9-10,15,17H,11-14,16H2,(H3,32,33,34).
What are the key properties of 2-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-1-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethanone?
2-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-1-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 504.51 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-amino-1H-indazol-4-yl)ethynyl]phenyl]-1-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159819316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).