4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline

C37H32F3N5 — CID 22031132

IUPAC4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCN1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C37H32F3N5/c1-43-21-23-44(24-22-43)34-19-20-41-33-18-17-27(25-31(33)34)32-26-45(42-35(32)37(38,39)40)36(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,25-26H,21-24H2,1H3
InChIKeyNQXTXLGGQYVNLV-UHFFFAOYSA-N
MW603.69 g/mol
LogP7.71
Rot. Bonds6

About 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline

4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (PubChem CID 22031132) has the molecular formula C37H32F3N5 and a molecular weight of 603.69 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
PubChem CID22031132
Molecular FormulaC37H32F3N5
Molecular Weight603.69 g/mol
Exact Mass603.26
IUPAC Name4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCN1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C37H32F3N5/c1-43-21-23-44(24-22-43)34-19-20-41-33-18-17-27(25-31(33)34)32-26-45(42-35(32)37(38,39)40)36(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,25-26H,21-24H2,1H3
InChIKeyNQXTXLGGQYVNLV-UHFFFAOYSA-N
XLogP7.71
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Dihydropyrrolopyrazole, 7d
CID 9946092
6-[1-(2-Fluoropyridin-3-yl)-5-methyltriazol-4-yl]quinoline
CID 11301185
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)indazole
CID 73504556
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-(pyrazin-2-ylmethyl)indazole
CID 73504557
(R)-2-(1,5-dimethyl-1H-pyrazol-4-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 10019811
(R)-2-(1,3-dimethyl-1H-pyrazol-4-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 16059780
2-Methyl-5-(4-{2-[3-(1H-pyrazol-1-yl)phenyl]ethyl}-1-piperazinyl)quinoline
CID 49850772
4-(3-(6-Methylpyridin-2-yl)-1H-pyrazol-4-yl)quinoline
CID 10469233
7-Fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)indazole
CID 134611927
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)indole
CID 71508640
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-3-yl)indole
CID 71508713
7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine
CID 164610927

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (CID 22031132) is 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is CN1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The InChIKey is NQXTXLGGQYVNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3N5/c1-43-21-23-44(24-22-43)34-19-20-41-33-18-17-27(25-31(33)34)32-26-45(42-35(32)37(38,39)40)36(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,25-26H,21-24H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline has a molecular weight of 603.69 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is sourced from PubChem (CID 22031132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).