6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(1-methylimidazol-4-yl)quinazoline

C40H28F2N6 — CID 23537588

IUPAC6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(1-methylimidazol-4-yl)quinazoline
SMILESCn1cnc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4c(F)cccc4F)cc23)c1
InChIInChI=1S/C40H28F2N6/c1-47-24-36(45-26-47)38-31-22-27(20-21-35(31)43-25-44-38)32-23-48(46-39(32)37-33(41)18-11-19-34(37)42)40(28-12-5-2-6-13-28,29-14-7-3-8-15-29)30-16-9-4-10-17-30/h2-26H,1H3
InChIKeyOKBAXQZWCKIPHH-UHFFFAOYSA-N
MW630.70 g/mol
LogP8.68
Rot. Bonds7

About 6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(1-methylimidazol-4-yl)quinazoline

6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(1-methylimidazol-4-yl)quinazoline (PubChem CID 23537588) has the molecular formula C40H28F2N6 and a molecular weight of 630.70 g/mol. Its IUPAC name is 6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(1-methylimidazol-4-yl)quinazoline.

Molecular Properties

Compound Name6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(1-methylimidazol-4-yl)quinazoline
PubChem CID23537588
Molecular FormulaC40H28F2N6
Molecular Weight630.70 g/mol
Exact Mass630.23
IUPAC Name6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(1-methylimidazol-4-yl)quinazoline
SMILESCn1cnc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4c(F)cccc4F)cc23)c1
InChIInChI=1S/C40H28F2N6/c1-47-24-36(45-26-47)38-31-22-27(20-21-35(31)43-25-44-38)32-23-48(46-39(32)37-33(41)18-11-19-34(37)42)40(28-12-5-2-6-13-28,29-14-7-3-8-15-29)30-16-9-4-10-17-30/h2-26H,1H3
InChIKeyOKBAXQZWCKIPHH-UHFFFAOYSA-N
XLogP8.68
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(1-methylimidazol-4-yl)quinazoline?
The IUPAC name of 6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(1-methylimidazol-4-yl)quinazoline (CID 23537588) is 6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(1-methylimidazol-4-yl)quinazoline.
What is the SMILES notation for 6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(1-methylimidazol-4-yl)quinazoline?
The canonical SMILES for 6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(1-methylimidazol-4-yl)quinazoline is Cn1cnc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4c(F)cccc4F)cc23)c1.
What is the InChIKey of 6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(1-methylimidazol-4-yl)quinazoline?
The InChIKey is OKBAXQZWCKIPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28F2N6/c1-47-24-36(45-26-47)38-31-22-27(20-21-35(31)43-25-44-38)32-23-48(46-39(32)37-33(41)18-11-19-34(37)42)40(28-12-5-2-6-13-28,29-14-7-3-8-15-29)30-16-9-4-10-17-30/h2-26H,1H3.
What are the key properties of 6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(1-methylimidazol-4-yl)quinazoline?
6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(1-methylimidazol-4-yl)quinazoline has a molecular weight of 630.70 g/mol, XLogP of 8.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(1-methylimidazol-4-yl)quinazoline is sourced from PubChem (CID 23537588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).