6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one

C46H45FN8O2 — CID 137392241

IUPAC6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one
SMILESCc1ccc(-c2cnn(CC34CC(C3)C4C3c4ccc(-c5nc(C)ccc5-c5cnn(CCC(C)(C)F)c5)cc4C(=O)N3C)c2)c(-c2ccc3c(c2)C(=O)NC3)n1
InChIInChI=1S/C46H45FN8O2/c1-26-7-12-35(40(51-26)28-8-9-30-20-48-43(56)37(30)16-28)33-22-50-55(24-33)25-46-18-31(19-46)39(46)42-36-13-10-29(17-38(36)44(57)53(42)5)41-34(11-6-27(2)52-41)32-21-49-54(23-32)15-14-45(3,4)47/h6-13,16-17,21-24,31,39,42H,14-15,18-20,25H2,1-5H3,(H,48,56)
InChIKeyZIDPVJYYRGYSLH-UHFFFAOYSA-N
MW760.92 g/mol
LogP8.39
Rot. Bonds10

About 6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one

6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one (PubChem CID 137392241) has the molecular formula C46H45FN8O2 and a molecular weight of 760.92 g/mol. Its IUPAC name is 6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one
PubChem CID137392241
Molecular FormulaC46H45FN8O2
Molecular Weight760.92 g/mol
Exact Mass760.36
IUPAC Name6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one
SMILESCc1ccc(-c2cnn(CC34CC(C3)C4C3c4ccc(-c5nc(C)ccc5-c5cnn(CCC(C)(C)F)c5)cc4C(=O)N3C)c2)c(-c2ccc3c(c2)C(=O)NC3)n1
InChIInChI=1S/C46H45FN8O2/c1-26-7-12-35(40(51-26)28-8-9-30-20-48-43(56)37(30)16-28)33-22-50-55(24-33)25-46-18-31(19-46)39(46)42-36-13-10-29(17-38(36)44(57)53(42)5)41-34(11-6-27(2)52-41)32-21-49-54(23-32)15-14-45(3,4)47/h6-13,16-17,21-24,31,39,42H,14-15,18-20,25H2,1-5H3,(H,48,56)
InChIKeyZIDPVJYYRGYSLH-UHFFFAOYSA-N
XLogP8.39
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.92
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one?
The IUPAC name of 6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one (CID 137392241) is 6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one is Cc1ccc(-c2cnn(CC34CC(C3)C4C3c4ccc(-c5nc(C)ccc5-c5cnn(CCC(C)(C)F)c5)cc4C(=O)N3C)c2)c(-c2ccc3c(c2)C(=O)NC3)n1.
What is the InChIKey of 6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one?
The InChIKey is ZIDPVJYYRGYSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45FN8O2/c1-26-7-12-35(40(51-26)28-8-9-30-20-48-43(56)37(30)16-28)33-22-50-55(24-33)25-46-18-31(19-46)39(46)42-36-13-10-29(17-38(36)44(57)53(42)5)41-34(11-6-27(2)52-41)32-21-49-54(23-32)15-14-45(3,4)47/h6-13,16-17,21-24,31,39,42H,14-15,18-20,25H2,1-5H3,(H,48,56).
What are the key properties of 6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one?
6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one has a molecular weight of 760.92 g/mol, XLogP of 8.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]-2-methyl-3-[1-[[4-[6-methyl-2-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[1.1.1]pentanyl]-3H-isoindol-1-one is sourced from PubChem (CID 137392241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).