6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline

C44H34FN5O2S2 — CID 22032030

IUPAC6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline
SMILESO=S(=O)(c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1)N1CCCC1
InChIInChI=1S/C44H34FN5O2S2/c45-36-21-18-31(19-22-36)42-38(29-50(48-42)44(33-12-4-1-5-13-33,34-14-6-2-7-15-34)35-16-8-3-9-17-35)32-20-23-39-37(28-32)43(47-30-46-39)40-24-25-41(53-40)54(51,52)49-26-10-11-27-49/h1-9,12-25,28-30H,10-11,26-27H2
InChIKeyYJUHMTGAGBQKOK-UHFFFAOYSA-N
MW747.92 g/mol
LogP9.65
Rot. Bonds9

About 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline

6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline (PubChem CID 22032030) has the molecular formula C44H34FN5O2S2 and a molecular weight of 747.92 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline
PubChem CID22032030
Molecular FormulaC44H34FN5O2S2
Molecular Weight747.92 g/mol
Exact Mass747.21
IUPAC Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline
SMILESO=S(=O)(c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1)N1CCCC1
InChIInChI=1S/C44H34FN5O2S2/c45-36-21-18-31(19-22-36)42-38(29-50(48-42)44(33-12-4-1-5-13-33,34-14-6-2-7-15-34)35-16-8-3-9-17-35)32-20-23-39-37(28-32)43(47-30-46-39)40-24-25-41(53-40)54(51,52)49-26-10-11-27-49/h1-9,12-25,28-30H,10-11,26-27H2
InChIKeyYJUHMTGAGBQKOK-UHFFFAOYSA-N
XLogP9.65
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.92
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline?
The IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline (CID 22032030) is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline?
The canonical SMILES for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline is O=S(=O)(c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1)N1CCCC1.
What is the InChIKey of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline?
The InChIKey is YJUHMTGAGBQKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34FN5O2S2/c45-36-21-18-31(19-22-36)42-38(29-50(48-42)44(33-12-4-1-5-13-33,34-14-6-2-7-15-34)35-16-8-3-9-17-35)32-20-23-39-37(28-32)43(47-30-46-39)40-24-25-41(53-40)54(51,52)49-26-10-11-27-49/h1-9,12-25,28-30H,10-11,26-27H2.
What are the key properties of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline?
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline has a molecular weight of 747.92 g/mol, XLogP of 9.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline is sourced from PubChem (CID 22032030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).