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

C28H24F3N5O2 — CID 155400359

IUPAC3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESNc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)c3)c12
InChIInChI=1S/C28H24F3N5O2/c29-28(30,31)22-14-19(17-36-9-11-38-12-10-36)15-23(16-22)33-27(37)21-5-1-3-18(13-21)7-8-20-4-2-6-24-25(20)26(32)35-34-24/h1-6,13-16H,9-12,17H2,(H,33,37)(H3,32,34,35)
InChIKeyGYTPDENASJFHSZ-UHFFFAOYSA-N
MW519.53 g/mol
LogP4.65
Rot. Bonds4

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

3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 155400359) has the molecular formula C28H24F3N5O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID155400359
Molecular FormulaC28H24F3N5O2
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC Name3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESNc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)c3)c12
InChIInChI=1S/C28H24F3N5O2/c29-28(30,31)22-14-19(17-36-9-11-38-12-10-36)15-23(16-22)33-27(37)21-5-1-3-18(13-21)7-8-20-4-2-6-24-25(20)26(32)35-34-24/h1-6,13-16H,9-12,17H2,(H,33,37)(H3,32,34,35)
InChIKeyGYTPDENASJFHSZ-UHFFFAOYSA-N
XLogP4.65
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 54.65
H-Bond Donors ≤ 53
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 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 155400359) is 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)c3)c12.
What is the InChIKey of 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GYTPDENASJFHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2/c29-28(30,31)22-14-19(17-36-9-11-38-12-10-36)15-23(16-22)33-27(37)21-5-1-3-18(13-21)7-8-20-4-2-6-24-25(20)26(32)35-34-24/h1-6,13-16H,9-12,17H2,(H,33,37)(H3,32,34,35).
What are the key properties of 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 519.53 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155400359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).