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

C23H14ClF3N4O — CID 155386683

IUPAC3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
SMILESNc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c12
InChIInChI=1S/C23H14ClF3N4O/c24-18-10-9-16(12-17(18)23(25,26)27)29-22(32)15-5-1-3-13(11-15)7-8-14-4-2-6-19-20(14)21(28)31-30-19/h1-6,9-12H,(H,29,32)(H3,28,30,31)
InChIKeyITBOQKWIUSIIGU-UHFFFAOYSA-N
MW454.84 g/mol
LogP5.47
Rot. Bonds2

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

3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155386683) has the molecular formula C23H14ClF3N4O and a molecular weight of 454.84 g/mol. Its IUPAC name is 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
PubChem CID155386683
Molecular FormulaC23H14ClF3N4O
Molecular Weight454.84 g/mol
Exact Mass454.08
IUPAC Name3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
SMILESNc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c12
InChIInChI=1S/C23H14ClF3N4O/c24-18-10-9-16(12-17(18)23(25,26)27)29-22(32)15-5-1-3-13(11-15)7-8-14-4-2-6-19-20(14)21(28)31-30-19/h1-6,9-12H,(H,29,32)(H3,28,30,31)
InChIKeyITBOQKWIUSIIGU-UHFFFAOYSA-N
XLogP5.47
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.84
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-amino-1H-indazol-4-yl)phenyl]benzamide
CID 16125109
1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 122195173
6-(3-amino-1H-indazol-4-yl)-N-(3,5-dichlorophenyl)naphthalene-1-carboxamide
CID 90644654
6-(3-amino-1H-indazol-4-yl)-N-(3-ethylphenyl)naphthalene-1-carboxamide
CID 90644655
6-(3-amino-1H-indazol-4-yl)-N-phenylnaphthalene-1-carboxamide
CID 90644656
6-(3-amino-1H-indazol-4-yl)-N-(3,5-difluorophenyl)naphthalene-1-carboxamide
CID 90644657
6-(3-amino-1H-indazol-4-yl)-N-(3-methylphenyl)naphthalene-1-carboxamide
CID 90644658
6-(3-amino-1H-indazol-4-yl)-N-(3-fluorophenyl)naphthalene-1-carboxamide
CID 90644659
6-(3-amino-1H-indazol-4-yl)-N-(2,4-difluorophenyl)naphthalene-1-carboxamide
CID 90644661
6-(3-amino-1H-indazol-4-yl)-N-(3-chlorophenyl)naphthalene-1-carboxamide
CID 90644663
6-(3-amino-1H-indazol-4-yl)-N-(2-fluoro-4-methylphenyl)naphthalene-1-carboxamide
CID 90644664
6-(3-amino-1H-indazol-4-yl)-N-(2-fluoro-5-methylphenyl)naphthalene-1-carboxamide
CID 90644665

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide (CID 155386683) is 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide is Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c12.
What is the InChIKey of 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ITBOQKWIUSIIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N4O/c24-18-10-9-16(12-17(18)23(25,26)27)29-22(32)15-5-1-3-13(11-15)7-8-14-4-2-6-19-20(14)21(28)31-30-19/h1-6,9-12H,(H,29,32)(H3,28,30,31).
What are the key properties of 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 454.84 g/mol, XLogP of 5.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155386683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).