4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)

C29H26F9N5O7 — CID 22031943

IUPAC4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(N2CCN(c3ccnc4ccc(-c5cn[nH]c5)cc34)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23N5O.3C2HF3O2/c1-29-20-4-2-3-19(14-20)27-9-11-28(12-10-27)23-7-8-24-22-6-5-17(13-21(22)23)18-15-25-26-16-18;3*3-2(4,5)1(6)7/h2-8,13-16H,9-12H2,1H3,(H,25,26);3*(H,6,7)
InChIKeyCUHWLJOSESISAK-UHFFFAOYSA-N
MW727.54 g/mol
LogP5.86
Rot. Bonds4

About 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)

4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid) (PubChem CID 22031943) has the molecular formula C29H26F9N5O7 and a molecular weight of 727.54 g/mol. Its IUPAC name is 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)
PubChem CID22031943
Molecular FormulaC29H26F9N5O7
Molecular Weight727.54 g/mol
Exact Mass727.17
IUPAC Name4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(N2CCN(c3ccnc4ccc(-c5cn[nH]c5)cc34)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23N5O.3C2HF3O2/c1-29-20-4-2-3-19(14-20)27-9-11-28(12-10-27)23-7-8-24-22-6-5-17(13-21(22)23)18-15-25-26-16-18;3*3-2(4,5)1(6)7/h2-8,13-16H,9-12H2,1H3,(H,25,26);3*(H,6,7)
InChIKeyCUHWLJOSESISAK-UHFFFAOYSA-N
XLogP5.86
TPSA169.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.54
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-methoxyquinolin-2-yl)methyl]-4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)aniline
CID 90665370
N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-5-methoxy-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine
CID 162656362
6-(5-methoxy-2-methylphenyl)-4-methyl-2-(5-methyl-1H-indazol-4-yl)-7,8-dihydro-5H-1,6-naphthyridine
CID 91618187
US20230339900, Example 109
CID 162760966
2-(4-(4-Methoxyquinolin-6-yl)-3-(6-methylpyridin-2-yl)-1H-pyrazol-1-yl)-N-phenylacetamide
CID 54585425
2-[4-(4-methoxyquinolin-6-yl)-5-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-phenylacetamide
CID 54585426
N-[(7-methoxyquinolin-2-yl)methyl]-4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)aniline
CID 90665372
N-[(7-methoxyquinolin-2-yl)methyl]-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)aniline
CID 90668359
N-(3-methoxyphenyl)-7-methyl-1H-pyrazolo[5,4-f]quinolin-9-amine
CID 132644
N-[(4-methoxyquinolin-2-yl)methyl]-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)aniline
CID 90668357
2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid
CID 117076695
US20230339900, Example 110
CID 162761085

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid) (CID 22031943) is 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid) is COc1cccc(N2CCN(c3ccnc4ccc(-c5cn[nH]c5)cc34)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is CUHWLJOSESISAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O.3C2HF3O2/c1-29-20-4-2-3-19(14-20)27-9-11-28(12-10-27)23-7-8-24-22-6-5-17(13-21(22)23)18-15-25-26-16-18;3*3-2(4,5)1(6)7/h2-8,13-16H,9-12H2,1H3,(H,25,26);3*(H,6,7).
What are the key properties of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)?
4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 727.54 g/mol, XLogP of 5.86, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22031943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).