5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)

C23H24F6N4O5 — CID 117072719

IUPAC5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCN(c3ccc4[nH]ncc4c3)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O.2C2HF3O2/c1-24-18-5-2-15(3-6-18)14-22-8-10-23(11-9-22)17-4-7-19-16(12-17)13-20-21-19;2*3-2(4,5)1(6)7/h2-7,12-13H,8-11,14H2,1H3,(H,20,21);2*(H,6,7)
InChIKeyRDEFTTVAHKGALW-UHFFFAOYSA-N
MW550.46 g/mol
LogP4.16
Rot. Bonds4

About 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)

5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117072719) has the molecular formula C23H24F6N4O5 and a molecular weight of 550.46 g/mol. Its IUPAC name is 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID117072719
Molecular FormulaC23H24F6N4O5
Molecular Weight550.46 g/mol
Exact Mass550.17
IUPAC Name5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCN(c3ccc4[nH]ncc4c3)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O.2C2HF3O2/c1-24-18-5-2-15(3-6-18)14-22-8-10-23(11-9-22)17-4-7-19-16(12-17)13-20-21-19;2*3-2(4,5)1(6)7/h2-7,12-13H,8-11,14H2,1H3,(H,20,21);2*(H,6,7)
InChIKeyRDEFTTVAHKGALW-UHFFFAOYSA-N
XLogP4.16
TPSA118.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-(1-(4-methoxybenzyl)piperidin-3-yl)-1H-indazol-5-amine
CID 21098519
2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 25009894
2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 25010076
3-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-1-ol
CID 25010080
2-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 25010081
2-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 25010253
(2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol
CID 25010430
2-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 25010602
N-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44599069
Ethyl 2-(3-((3-(1H-indazol-5-ylamino)piperidin-1-yl)methyl)phenoxy)acetate
CID 56641701
N-[1-(3-Ethoxybenzyl)piperidin-3-yl]-1H-indazol-5-amine
CID 57446057
3-(1H-indazol-5-ylamino)-4-[(4-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 49830543

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid) (CID 117072719) is 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid) is COc1ccc(CN2CCN(c3ccc4[nH]ncc4c3)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RDEFTTVAHKGALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.2C2HF3O2/c1-24-18-5-2-15(3-6-18)14-22-8-10-23(11-9-22)17-4-7-19-16(12-17)13-20-21-19;2*3-2(4,5)1(6)7/h2-7,12-13H,8-11,14H2,1H3,(H,20,21);2*(H,6,7).
What are the key properties of 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)?
5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.46 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117072719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).