4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine

C52H41ClF3N9 — CID 158884534

IUPAC4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine
SMILESC(#Cc1ccccn1)CCn1ccc(-c2ccccc2)n1.FCc1cccc(C#CCCn2cc3c(Cl)cccc3n2)n1.FCc1cccc(C#CCCn2cc3cccc(F)c3n2)n1
InChIInChI=1S/C18H15N3.C17H13ClFN3.C17H13F2N3/c1-2-8-16(9-3-1)18-12-15-21(20-18)14-7-5-11-17-10-4-6-13-19-17;18-16-8-4-9-17-15(16)12-22(21-17)10-2-1-5-13-6-3-7-14(11-19)20-13;18-11-15-8-4-7-14(20-15)6-1-2-10-22-12-13-5-3-9-16(19)17(13)21-22/h1-4,6,8-10,12-13,15H,7,14H2;3-4,6-9,12H,2,10-11H2;3-5,7-9,12H,2,10-11H2
InChIKeyJDLJRYVDVUSLTK-UHFFFAOYSA-N
MW884.41 g/mol
LogP10.86
Rot. Bonds9

About 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine

4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine (PubChem CID 158884534) has the molecular formula C52H41ClF3N9 and a molecular weight of 884.41 g/mol. Its IUPAC name is 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine.

Molecular Properties

Compound Name4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine
PubChem CID158884534
Molecular FormulaC52H41ClF3N9
Molecular Weight884.41 g/mol
Exact Mass883.31
IUPAC Name4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine
SMILESC(#Cc1ccccn1)CCn1ccc(-c2ccccc2)n1.FCc1cccc(C#CCCn2cc3c(Cl)cccc3n2)n1.FCc1cccc(C#CCCn2cc3cccc(F)c3n2)n1
InChIInChI=1S/C18H15N3.C17H13ClFN3.C17H13F2N3/c1-2-8-16(9-3-1)18-12-15-21(20-18)14-7-5-11-17-10-4-6-13-19-17;18-16-8-4-9-17-15(16)12-22(21-17)10-2-1-5-13-6-3-7-14(11-19)20-13;18-11-15-8-4-7-14(20-15)6-1-2-10-22-12-13-5-3-9-16(19)17(13)21-22/h1-4,6,8-10,12-13,15H,7,14H2;3-4,6-9,12H,2,10-11H2;3-5,7-9,12H,2,10-11H2
InChIKeyJDLJRYVDVUSLTK-UHFFFAOYSA-N
XLogP10.86
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.41
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine with MolForge

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-phenyl-1H-pyrazolo[4,3-c]quinoline
CID 15990580
1-(3-chlorophenyl)-6,8-difluoro-3-phenyl-1H-pyrazolo[4,3-c]quinoline
CID 15990594
3-[[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]-(1-ethyl-2-phenylindol-3-yl)methyl]-1-ethyl-2-phenylindole
CID 44419627
4-chloro-1-methyl-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-indazole
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1-(3-chloro-4-fluorophenyl)-6,8-difluoro-3-phenyl-1H-pyrazolo[4,3-c]quinoline
CID 20852455
1-(3-chlorophenyl)-7-fluoro-3-phenyl-1H-pyrazolo[4,3-c]quinoline
CID 20852530
1-(3-chlorophenyl)-7,8-difluoro-3-phenyl-1H-pyrazolo[4,3-c]quinoline
CID 20852551
1-(3-chloro-4-methylphenyl)-6,8-difluoro-3-phenyl-1H-pyrazolo[4,3-c]quinoline
CID 20852728
1-(3-chloro-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]quinoline
CID 20852731
1-(3-chloro-4-methylphenyl)-6-fluoro-3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]quinoline
CID 20852744
4-chloro-2-(4-(6-(fluoromethyl)pyridin-2-yl)but-3-ynyl)-2H-indazole
CID 66598037
6-Chloro-3-(2-fluoro-4-pyridinyl)-4-methyl-1-tritylpyrazolo[4,3-c]pyridine
CID 118169000

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine?
The IUPAC name of 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine (CID 158884534) is 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine.
What is the SMILES notation for 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine?
The canonical SMILES for 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine is C(#Cc1ccccn1)CCn1ccc(-c2ccccc2)n1.FCc1cccc(C#CCCn2cc3c(Cl)cccc3n2)n1.FCc1cccc(C#CCCn2cc3cccc(F)c3n2)n1.
What is the InChIKey of 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine?
The InChIKey is JDLJRYVDVUSLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3.C17H13ClFN3.C17H13F2N3/c1-2-8-16(9-3-1)18-12-15-21(20-18)14-7-5-11-17-10-4-6-13-19-17;18-16-8-4-9-17-15(16)12-22(21-17)10-2-1-5-13-6-3-7-14(11-19)20-13;18-11-15-8-4-7-14(20-15)6-1-2-10-22-12-13-5-3-9-16(19)17(13)21-22/h1-4,6,8-10,12-13,15H,7,14H2;3-4,6-9,12H,2,10-11H2;3-5,7-9,12H,2,10-11H2.
What are the key properties of 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine?
4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine has a molecular weight of 884.41 g/mol, XLogP of 10.86, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;7-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole;2-[4-(3-phenylpyrazol-1-yl)but-1-ynyl]pyridine is sourced from PubChem (CID 158884534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).