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

C46H33FN6S — CID 23537597

IUPAC6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole
SMILES[C-]#[N+]CCCc1nc2ccc(-c3cnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5-c5ccc(F)cc5)cn34)cc2s1
InChIInChI=1S/C46H33FN6S/c1-48-27-11-18-44-50-40-25-21-33(28-42(40)54-44)41-29-49-43-26-22-34(30-52(41)43)39-31-53(51-45(39)32-19-23-38(47)24-20-32)46(35-12-5-2-6-13-35,36-14-7-3-8-15-36)37-16-9-4-10-17-37/h2-10,12-17,19-26,28-31H,11,18,27H2
InChIKeyNVISNQOOLHABIN-UHFFFAOYSA-N
MW720.88 g/mol
LogP10.97
Rot. Bonds10

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

6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole (PubChem CID 23537597) has the molecular formula C46H33FN6S and a molecular weight of 720.88 g/mol. Its IUPAC name is 6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole
PubChem CID23537597
Molecular FormulaC46H33FN6S
Molecular Weight720.88 g/mol
Exact Mass720.25
IUPAC Name6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole
SMILES[C-]#[N+]CCCc1nc2ccc(-c3cnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5-c5ccc(F)cc5)cn34)cc2s1
InChIInChI=1S/C46H33FN6S/c1-48-27-11-18-44-50-40-25-21-33(28-42(40)54-44)41-29-49-43-26-22-34(30-52(41)43)39-31-53(51-45(39)32-19-23-38(47)24-20-32)46(35-12-5-2-6-13-35,36-14-7-3-8-15-36)37-16-9-4-10-17-37/h2-10,12-17,19-26,28-31H,11,18,27H2
InChIKeyNVISNQOOLHABIN-UHFFFAOYSA-N
XLogP10.97
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors6
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 ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(Benzo[d]thiazol-6-yl)-7-(4-fluorophenyl)-2-((3-fluoropyridin-2-yl)methyl)-[1,2,4]triazolo[1,5-c]pyrmidin-5-amine
CID 146490613
N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide
CID 118732804
6-[[8-Fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 118732957
6-[6-(4-Methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole
CID 127037644
3-[5-(4-Fluorophenyl)thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 164616414
7-(1-Methylpyrazol-4-yl)-3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]imidazo[1,2-a]pyridine
CID 164616547
3-[5-(3-Fluorophenyl)thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 164627013
6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 70978791
(S)-6-(benzo[d]thiazol-6-yl)-N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)imidazo[1,2-b]pyridazin-8-amine
CID 71526082
N-(6-(2-(4-fluorophenyl) imidazo[1,2-a]pyridin-3-yl) imidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazole-2-carboxamide
CID 118538918
7-(4-Fluorophenyl)-8-[imidazo[1,2-a]pyridin-6-yl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,2,4] triazolo[1,5-c]pyrimidin-5-amine
CID 146490680
6-[(7-methyl-2-propylimidazo[4,5-b]pyridin-4-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazole
CID 44210892

Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole?
The IUPAC name of 6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole (CID 23537597) is 6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole.
What is the SMILES notation for 6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole?
The canonical SMILES for 6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole is [C-]#[N+]CCCc1nc2ccc(-c3cnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5-c5ccc(F)cc5)cn34)cc2s1.
What is the InChIKey of 6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole?
The InChIKey is NVISNQOOLHABIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33FN6S/c1-48-27-11-18-44-50-40-25-21-33(28-42(40)54-44)41-29-49-43-26-22-34(30-52(41)43)39-31-53(51-45(39)32-19-23-38(47)24-20-32)46(35-12-5-2-6-13-35,36-14-7-3-8-15-36)37-16-9-4-10-17-37/h2-10,12-17,19-26,28-31H,11,18,27H2.
What are the key properties of 6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole?
6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole has a molecular weight of 720.88 g/mol, XLogP of 10.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole is sourced from PubChem (CID 23537597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).