amino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid

C26H18F3N5O5 — CID 158186110

IUPACamino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid
SMILESNOC(=O)c1cccc2cn(-c3ccc(NC(=O)c4cncc5ccccc45)cc3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H17N5O3.C2HF3O2/c25-32-24(31)20-7-3-5-16-14-29(28-22(16)20)18-10-8-17(9-11-18)27-23(30)21-13-26-12-15-4-1-2-6-19(15)21;3-2(4,5)1(6)7/h1-14H,25H2,(H,27,30);(H,6,7)
InChIKeyFGNYOHWEINIHDN-UHFFFAOYSA-N
MW537.45 g/mol
LogP4.49
Rot. Bonds4

About amino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid

amino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 158186110) has the molecular formula C26H18F3N5O5 and a molecular weight of 537.45 g/mol. Its IUPAC name is amino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameamino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID158186110
Molecular FormulaC26H18F3N5O5
Molecular Weight537.45 g/mol
Exact Mass537.13
IUPAC Nameamino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid
SMILESNOC(=O)c1cccc2cn(-c3ccc(NC(=O)c4cncc5ccccc45)cc3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H17N5O3.C2HF3O2/c25-32-24(31)20-7-3-5-16-14-29(28-22(16)20)18-10-8-17(9-11-18)27-23(30)21-13-26-12-15-4-1-2-6-19(15)21;3-2(4,5)1(6)7/h1-14H,25H2,(H,27,30);(H,6,7)
InChIKeyFGNYOHWEINIHDN-UHFFFAOYSA-N
XLogP4.49
TPSA149.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171931596
2-[4-(piperidine-3-carbonylamino)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171928955
2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171927230
2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171932634
2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
CID 87363458
2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
CID 87362242
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-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171924063
[3-[[4-(7-carbamoylindazol-2-yl)phenyl]carbamoyl]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] 2,2,2-trifluoroacetate
CID 67339570
2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]phenyl]indazole-7-carboxamide
CID 46226329
2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
CID 87362459

Frequently Asked Questions

What is the IUPAC name of amino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of amino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid (CID 158186110) is amino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for amino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for amino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid is NOC(=O)c1cccc2cn(-c3ccc(NC(=O)c4cncc5ccccc45)cc3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of amino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is FGNYOHWEINIHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O3.C2HF3O2/c25-32-24(31)20-7-3-5-16-14-29(28-22(16)20)18-10-8-17(9-11-18)27-23(30)21-13-26-12-15-4-1-2-6-19(15)21;3-2(4,5)1(6)7/h1-14H,25H2,(H,27,30);(H,6,7).
What are the key properties of amino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid?
amino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 537.45 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158186110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).