4-[6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile

C46H33FN6S — CID 22031884

IUPAC4-[6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile
SMILESN#CCCCc1nc2ccc(-c3cnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5-c5ccc(F)cc5)cn34)cc2s1
InChIInChI=1S/C46H33FN6S/c47-38-23-19-32(20-24-38)45-39(31-53(51-45)46(35-12-4-1-5-13-35,36-14-6-2-7-15-36)37-16-8-3-9-17-37)34-22-26-43-49-29-41(52(43)30-34)33-21-25-40-42(28-33)54-44(50-40)18-10-11-27-48/h1-9,12-17,19-26,28-31H,10-11,18H2
InChIKeyRODWEOMNPAITOM-UHFFFAOYSA-N
MW720.88 g/mol
LogP10.97
Rot. Bonds10

About 4-[6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile

4-[6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile (PubChem CID 22031884) has the molecular formula C46H33FN6S and a molecular weight of 720.88 g/mol. Its IUPAC name is 4-[6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile.

Molecular Properties

Compound Name4-[6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile
PubChem CID22031884
Molecular FormulaC46H33FN6S
Molecular Weight720.88 g/mol
Exact Mass720.25
IUPAC Name4-[6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile
SMILESN#CCCCc1nc2ccc(-c3cnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5-c5ccc(F)cc5)cn34)cc2s1
InChIInChI=1S/C46H33FN6S/c47-38-23-19-32(20-24-38)45-39(31-53(51-45)46(35-12-4-1-5-13-35,36-14-6-2-7-15-36)37-16-8-3-9-17-37)34-22-26-43-49-29-41(52(43)30-34)33-21-25-40-42(28-33)54-44(50-40)18-10-11-27-48/h1-9,12-17,19-26,28-31H,10-11,18H2
InChIKeyRODWEOMNPAITOM-UHFFFAOYSA-N
XLogP10.97
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.88
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile?
The IUPAC name of 4-[6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile (CID 22031884) is 4-[6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile.
What is the SMILES notation for 4-[6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile?
The canonical SMILES for 4-[6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile is N#CCCCc1nc2ccc(-c3cnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5-c5ccc(F)cc5)cn34)cc2s1.
What is the InChIKey of 4-[6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile?
The InChIKey is RODWEOMNPAITOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33FN6S/c47-38-23-19-32(20-24-38)45-39(31-53(51-45)46(35-12-4-1-5-13-35,36-14-6-2-7-15-36)37-16-8-3-9-17-37)34-22-26-43-49-29-41(52(43)30-34)33-21-25-40-42(28-33)54-44(50-40)18-10-11-27-48/h1-9,12-17,19-26,28-31H,10-11,18H2.
What are the key properties of 4-[6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile?
4-[6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile has a molecular weight of 720.88 g/mol, XLogP of 10.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile is sourced from PubChem (CID 22031884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).