2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate

C24H26F3N5O4 — CID 87362459

IUPAC2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
SMILESCC[NH+]1CCCC(C(=O)Nc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H25N5O2.C2HF3O2/c1-2-26-12-4-6-16(13-26)22(29)24-17-8-10-18(11-9-17)27-14-15-5-3-7-19(21(23)28)20(15)25-27;3-2(4,5)1(6)7/h3,5,7-11,14,16H,2,4,6,12-13H2,1H3,(H2,23,28)(H,24,29);(H,6,7)
InChIKeyOEFOTTRSOACXDP-UHFFFAOYSA-N
MW505.50 g/mol
LogP0.68
Rot. Bonds5

About 2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate

2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate (PubChem CID 87362459) has the molecular formula C24H26F3N5O4 and a molecular weight of 505.50 g/mol. Its IUPAC name is 2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
PubChem CID87362459
Molecular FormulaC24H26F3N5O4
Molecular Weight505.50 g/mol
Exact Mass505.19
IUPAC Name2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
SMILESCC[NH+]1CCCC(C(=O)Nc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H25N5O2.C2HF3O2/c1-2-26-12-4-6-16(13-26)22(29)24-17-8-10-18(11-9-17)27-14-15-5-3-7-19(21(23)28)20(15)25-27;3-2(4,5)1(6)7/h3,5,7-11,14,16H,2,4,6,12-13H2,1H3,(H2,23,28)(H,24,29);(H,6,7)
InChIKeyOEFOTTRSOACXDP-UHFFFAOYSA-N
XLogP0.68
TPSA134.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-(piperidine-3-carbonylamino)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171928955
2-[4-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171931596
2-[4-[(1-ethylpiperidine-2-carbonyl)amino]phenyl]indazole-7-carboxamide
CID 87362352
2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]phenyl]indazole-7-carboxamide
CID 46226329
2-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
CID 67339996
2-[4-[[2-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171927230
2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87362246
2-[4-[(2-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171929399
[4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate)
CID 121347333
2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]phenyl]indazole-7-carboxamide;methyl 2,2,2-trifluoroacetate
CID 175153645

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate (CID 87362459) is 2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate is CC[NH+]1CCCC(C(=O)Nc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is OEFOTTRSOACXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2.C2HF3O2/c1-2-26-12-4-6-16(13-26)22(29)24-17-8-10-18(11-9-17)27-14-15-5-3-7-19(21(23)28)20(15)25-27;3-2(4,5)1(6)7/h3,5,7-11,14,16H,2,4,6,12-13H2,1H3,(H2,23,28)(H,24,29);(H,6,7).
What are the key properties of 2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?
2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 505.50 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87362459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).