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

C22H22F3N5O4 — CID 67339996

IUPAC2-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
SMILESC[NH+]1CCN(C(=O)c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H21N5O2.C2HF3O2/c1-23-9-11-24(12-10-23)20(27)14-5-7-16(8-6-14)25-13-15-3-2-4-17(19(21)26)18(15)22-25;3-2(4,5)1(6)7/h2-8,13H,9-12H2,1H3,(H2,21,26);(H,6,7)
InChIKeyQIQZLQQOCALYEK-UHFFFAOYSA-N
MW477.44 g/mol
LogP-0.61
Rot. Bonds3

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

2-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate (PubChem CID 67339996) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
PubChem CID67339996
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Name2-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
SMILESC[NH+]1CCN(C(=O)c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H21N5O2.C2HF3O2/c1-23-9-11-24(12-10-23)20(27)14-5-7-16(8-6-14)25-13-15-3-2-4-17(19(21)26)18(15)22-25;3-2(4,5)1(6)7/h2-8,13H,9-12H2,1H3,(H2,21,26);(H,6,7)
InChIKeyQIQZLQQOCALYEK-UHFFFAOYSA-N
XLogP-0.61
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-methylpiperazine-1-carbonyl)phenyl]indazole-7-carboxamide
CID 67339997
2-[4-[[(3R)-1-methylpyrrolidin-1-ium-3-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
CID 87363458
2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
CID 87362499
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-[(1-ethylpiperidin-1-ium-3-carbonyl)amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
CID 87362459
2-[4-[[(2R)-pyrrolidin-1-ium-2-carbonyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
CID 87362242
[4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate)
CID 121347333
[4-(7-carbamoylindazol-2-yl)phenyl]methyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium;2,2,2-trifluoroacetate
CID 140542247
[4-(7-carbamoylindazol-2-yl)phenyl]methyl-[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]azanium;bis(2,2,2-trifluoroacetate)
CID 87362284
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate)
CID 87362105
2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171924063
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-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate (CID 67339996) is 2-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate is C[NH+]1CCN(C(=O)c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is QIQZLQQOCALYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2.C2HF3O2/c1-23-9-11-24(12-10-23)20(27)14-5-7-16(8-6-14)25-13-15-3-2-4-17(19(21)26)18(15)22-25;3-2(4,5)1(6)7/h2-8,13H,9-12H2,1H3,(H2,21,26);(H,6,7).
What are the key properties of 2-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?
2-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 477.44 g/mol, XLogP of -0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 67339996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).