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

C29H27F3N6O — CID 155386684

IUPAC3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cccc5[nH]nc(N)c45)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H27F3N6O/c1-37-10-12-38(13-11-37)18-20-15-23(29(30,31)32)17-24(16-20)34-28(39)22-6-2-4-19(14-22)8-9-21-5-3-7-25-26(21)27(33)36-35-25/h2-7,14-17H,10-13,18H2,1H3,(H,34,39)(H3,33,35,36)
InChIKeyQEWJRTUCCOIWLO-UHFFFAOYSA-N
MW532.57 g/mol
LogP4.56
Rot. Bonds4

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

3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 155386684) has the molecular formula C29H27F3N6O and a molecular weight of 532.57 g/mol. Its IUPAC name is 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID155386684
Molecular FormulaC29H27F3N6O
Molecular Weight532.57 g/mol
Exact Mass532.22
IUPAC Name3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cccc5[nH]nc(N)c45)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H27F3N6O/c1-37-10-12-38(13-11-37)18-20-15-23(29(30,31)32)17-24(16-20)34-28(39)22-6-2-4-19(14-22)8-9-21-5-3-7-25-26(21)27(33)36-35-25/h2-7,14-17H,10-13,18H2,1H3,(H,34,39)(H3,33,35,36)
InChIKeyQEWJRTUCCOIWLO-UHFFFAOYSA-N
XLogP4.56
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 54.56
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-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 155386684) is 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cccc5[nH]nc(N)c45)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QEWJRTUCCOIWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O/c1-37-10-12-38(13-11-37)18-20-15-23(29(30,31)32)17-24(16-20)34-28(39)22-6-2-4-19(14-22)8-9-21-5-3-7-25-26(21)27(33)36-35-25/h2-7,14-17H,10-13,18H2,1H3,(H,34,39)(H3,33,35,36).
What are the key properties of 3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
3-[2-(3-amino-1H-indazol-4-yl)ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 532.57 g/mol, XLogP of 4.56, 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-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155386684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).