2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

C23H25F6N5O5 — CID 171924063

IUPAC2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O.2C2HF3O2/c1-23(2)11-10-21-12-14-6-8-16(9-7-14)24-13-15-4-3-5-17(19(20)25)18(15)22-24;2*3-2(4,5)1(6)7/h3-9,13,21H,10-12H2,1-2H3,(H2,20,25);2*(H,6,7)
InChIKeyOFTUAEBPIMABOK-UHFFFAOYSA-N
MW565.47 g/mol
LogP3.04
Rot. Bonds7

About 2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171924063) has the molecular formula C23H25F6N5O5 and a molecular weight of 565.47 g/mol. Its IUPAC name is 2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID171924063
Molecular FormulaC23H25F6N5O5
Molecular Weight565.47 g/mol
Exact Mass565.18
IUPAC Name2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O.2C2HF3O2/c1-23(2)11-10-21-12-14-6-8-16(9-7-14)24-13-15-4-3-5-17(19(20)25)18(15)22-24;2*3-2(4,5)1(6)7/h3-9,13,21H,10-12H2,1-2H3,(H2,20,25);2*(H,6,7)
InChIKeyOFTUAEBPIMABOK-UHFFFAOYSA-N
XLogP3.04
TPSA150.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.47
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171930293
2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171930396
2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171932634
2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171928974
2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171927230
2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate
CID 175153645
2-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ylmethyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 174579090
2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171929392
2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171928768
2-[4-[[(2-cyclohexyl-2-hydroxyethyl)amino]methyl]phenyl]indazole-7-carboxamide
CID 87362262
2-[4-[(3-pyridin-2-ylpyrrolidin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 174684039
2-[4-[(1S)-1-iodo-1-(methylamino)ethyl]phenyl]indazole-7-carboxamide
CID 87725791

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171924063) is 2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(C)CCNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OFTUAEBPIMABOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O.2C2HF3O2/c1-23(2)11-10-21-12-14-6-8-16(9-7-14)24-13-15-4-3-5-17(19(20)25)18(15)22-24;2*3-2(4,5)1(6)7/h3-9,13,21H,10-12H2,1-2H3,(H2,20,25);2*(H,6,7).
What are the key properties of 2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171924063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).