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

C38H27F3N4O — CID 23537502

IUPAC4-(6-methoxy-3-pyridinyl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCOc1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)cn1
InChIInChI=1S/C38H27F3N4O/c1-46-35-20-18-27(24-43-35)31-21-22-42-34-19-17-26(23-32(31)34)33-25-45(44-36(33)38(39,40)41)37(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-25H,1H3
InChIKeyMBZGFMQWGBTCSL-UHFFFAOYSA-N
MW612.66 g/mol
LogP9.03
Rot. Bonds7

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

4-(6-methoxy-3-pyridinyl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (PubChem CID 23537502) has the molecular formula C38H27F3N4O and a molecular weight of 612.66 g/mol. Its IUPAC name is 4-(6-methoxy-3-pyridinyl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.

Molecular Properties

Compound Name4-(6-methoxy-3-pyridinyl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
PubChem CID23537502
Molecular FormulaC38H27F3N4O
Molecular Weight612.66 g/mol
Exact Mass612.21
IUPAC Name4-(6-methoxy-3-pyridinyl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCOc1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)cn1
InChIInChI=1S/C38H27F3N4O/c1-46-35-20-18-27(24-43-35)31-21-22-42-34-19-17-26(23-32(31)34)33-25-45(44-36(33)38(39,40)41)37(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-25H,1H3
InChIKeyMBZGFMQWGBTCSL-UHFFFAOYSA-N
XLogP9.03
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 59.03
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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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-3-pyridinyl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The IUPAC name of 4-(6-methoxy-3-pyridinyl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (CID 23537502) is 4-(6-methoxy-3-pyridinyl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
What is the SMILES notation for 4-(6-methoxy-3-pyridinyl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The canonical SMILES for 4-(6-methoxy-3-pyridinyl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is COc1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)cn1.
What is the InChIKey of 4-(6-methoxy-3-pyridinyl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The InChIKey is MBZGFMQWGBTCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27F3N4O/c1-46-35-20-18-27(24-43-35)31-21-22-42-34-19-17-26(23-32(31)34)33-25-45(44-36(33)38(39,40)41)37(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-25H,1H3.
What are the key properties of 4-(6-methoxy-3-pyridinyl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
4-(6-methoxy-3-pyridinyl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline has a molecular weight of 612.66 g/mol, XLogP of 9.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-3-pyridinyl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is sourced from PubChem (CID 23537502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).