2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one

C32H27FN8O — CID 170673279

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one
SMILESCc1cc(-c2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)cnc1F
InChIInChI=1S/C32H27FN8O/c1-17-11-20(14-35-30(17)33)21-7-5-9-23-25(21)16-41(31(23)42)26-10-6-8-22-24(15-34-29(22)26)28-18(2)13-36-32(38-28)37-27-12-19(3)40(4)39-27/h5-15,34H,16H2,1-4H3,(H,36,37,38,39)
InChIKeyLPLBYIMQWQDJRO-UHFFFAOYSA-N
MW558.62 g/mol
LogP6.39
Rot. Bonds5

About 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one (PubChem CID 170673279) has the molecular formula C32H27FN8O and a molecular weight of 558.62 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one
PubChem CID170673279
Molecular FormulaC32H27FN8O
Molecular Weight558.62 g/mol
Exact Mass558.23
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one
SMILESCc1cc(-c2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)cnc1F
InChIInChI=1S/C32H27FN8O/c1-17-11-20(14-35-30(17)33)21-7-5-9-23-25(21)16-41(31(23)42)26-10-6-8-22-24(15-34-29(22)26)28-18(2)13-36-32(38-28)37-27-12-19(3)40(4)39-27/h5-15,34H,16H2,1-4H3,(H,36,37,38,39)
InChIKeyLPLBYIMQWQDJRO-UHFFFAOYSA-N
XLogP6.39
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one (CID 170673279) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one is Cc1cc(-c2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)cnc1F.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one?
The InChIKey is LPLBYIMQWQDJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN8O/c1-17-11-20(14-35-30(17)33)21-7-5-9-23-25(21)16-41(31(23)42)26-10-6-8-22-24(15-34-29(22)26)28-18(2)13-36-32(38-28)37-27-12-19(3)40(4)39-27/h5-15,34H,16H2,1-4H3,(H,36,37,38,39).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one has a molecular weight of 558.62 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 170673279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).