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

C43H31FN4O — CID 23537624

IUPAC6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(6-methoxy-3-pyridinyl)quinoline
SMILESCOc1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)cn1
InChIInChI=1S/C43H31FN4O/c1-49-41-24-20-32(28-46-41)37-25-26-45-40-23-19-31(27-38(37)40)39-29-48(47-42(39)30-17-21-36(44)22-18-30)43(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-29H,1H3
InChIKeyAEEINTVFNXLJCW-UHFFFAOYSA-N
MW638.75 g/mol
LogP9.82
Rot. Bonds8

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

6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(6-methoxy-3-pyridinyl)quinoline (PubChem CID 23537624) has the molecular formula C43H31FN4O and a molecular weight of 638.75 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(6-methoxy-3-pyridinyl)quinoline.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(6-methoxy-3-pyridinyl)quinoline
PubChem CID23537624
Molecular FormulaC43H31FN4O
Molecular Weight638.75 g/mol
Exact Mass638.25
IUPAC Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(6-methoxy-3-pyridinyl)quinoline
SMILESCOc1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)cn1
InChIInChI=1S/C43H31FN4O/c1-49-41-24-20-32(28-46-41)37-25-26-45-40-23-19-31(27-38(37)40)39-29-48(47-42(39)30-17-21-36(44)22-18-30)43(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-29H,1H3
InChIKeyAEEINTVFNXLJCW-UHFFFAOYSA-N
XLogP9.82
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.75
LogP ≤ 59.82
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 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(6-methoxy-3-pyridinyl)quinoline?
The IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(6-methoxy-3-pyridinyl)quinoline (CID 23537624) is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(6-methoxy-3-pyridinyl)quinoline.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(6-methoxy-3-pyridinyl)quinoline?
The canonical SMILES for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(6-methoxy-3-pyridinyl)quinoline is COc1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)cn1.
What is the InChIKey of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(6-methoxy-3-pyridinyl)quinoline?
The InChIKey is AEEINTVFNXLJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31FN4O/c1-49-41-24-20-32(28-46-41)37-25-26-45-40-23-19-31(27-38(37)40)39-29-48(47-42(39)30-17-21-36(44)22-18-30)43(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-29H,1H3.
What are the key properties of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(6-methoxy-3-pyridinyl)quinoline?
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(6-methoxy-3-pyridinyl)quinoline has a molecular weight of 638.75 g/mol, XLogP of 9.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(6-methoxy-3-pyridinyl)quinoline is sourced from PubChem (CID 23537624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).