2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid

C22H24F3N5O4 — CID 171929392

IUPAC2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(Cc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O2.C2HF3O2/c1-23-7-9-24(10-8-23)12-14-5-6-16(11-18(14)26)25-13-15-3-2-4-17(20(21)27)19(15)22-25;3-2(4,5)1(6)7/h2-6,11,13,26H,7-10,12H2,1H3,(H2,21,27);(H,6,7)
InChIKeyCKRODZGXJOHVJJ-UHFFFAOYSA-N
MW479.46 g/mol
LogP2.21
Rot. Bonds4

About 2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid

2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171929392) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is 2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171929392
Molecular FormulaC22H24F3N5O4
Molecular Weight479.46 g/mol
Exact Mass479.18
IUPAC Name2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(Cc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O2.C2HF3O2/c1-23-7-9-24(10-8-23)12-14-5-6-16(11-18(14)26)25-13-15-3-2-4-17(20(21)27)19(15)22-25;3-2(4,5)1(6)7/h2-6,11,13,26H,7-10,12H2,1H3,(H2,21,27);(H,6,7)
InChIKeyCKRODZGXJOHVJJ-UHFFFAOYSA-N
XLogP2.21
TPSA124.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide
CID 69181909
2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171932634
2-[4-(4-methylpiperazine-1-carbonyl)phenyl]indazole-7-carboxamide
CID 67339997
2-[4-[(3-pyridin-2-ylpyrrolidin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 174684039
2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171924063
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-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171928768
2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171928974
4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
CID 46840136
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-(azetidin-3-yl)acetyl]amino]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171927230
2-(1,2,3,4-tetrahydroisoquinolin-6-yl)indazole-7-carboxamide;hydrochloride
CID 173064640

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 171929392) is 2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid is CN1CCN(Cc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CKRODZGXJOHVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.C2HF3O2/c1-23-7-9-24(10-8-23)12-14-5-6-16(11-18(14)26)25-13-15-3-2-4-17(20(21)27)19(15)22-25;3-2(4,5)1(6)7/h2-6,11,13,26H,7-10,12H2,1H3,(H2,21,27);(H,6,7).
What are the key properties of 2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?
2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 479.46 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171929392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).