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

C32H27FN8O — CID 170672905

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(3-methyl-4-pyridinyl)-3H-isoindol-1-one
SMILESCc1cnccc1-c1ccc(F)c2c1CN(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2=O
InChIInChI=1S/C32H27FN8O/c1-17-13-34-11-10-20(17)21-8-9-25(33)28-24(21)16-41(31(28)42)26-7-5-6-22-23(15-35-30(22)26)29-18(2)14-36-32(38-29)37-27-12-19(3)40(4)39-27/h5-15,35H,16H2,1-4H3,(H,36,37,38,39)
InChIKeyBNFVNPOJMGAOIP-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]-7-fluoro-4-(3-methyl-4-pyridinyl)-3H-isoindol-1-one

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(3-methyl-4-pyridinyl)-3H-isoindol-1-one (PubChem CID 170672905) 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]-7-fluoro-4-(3-methyl-4-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]-7-fluoro-4-(3-methyl-4-pyridinyl)-3H-isoindol-1-one
PubChem CID170672905
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]-7-fluoro-4-(3-methyl-4-pyridinyl)-3H-isoindol-1-one
SMILESCc1cnccc1-c1ccc(F)c2c1CN(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2=O
InChIInChI=1S/C32H27FN8O/c1-17-13-34-11-10-20(17)21-8-9-25(33)28-24(21)16-41(31(28)42)26-7-5-6-22-23(15-35-30(22)26)29-18(2)14-36-32(38-29)37-27-12-19(3)40(4)39-27/h5-15,35H,16H2,1-4H3,(H,36,37,38,39)
InChIKeyBNFVNPOJMGAOIP-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

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

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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]-7-fluoro-4-(3-methyl-4-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]-7-fluoro-4-(3-methyl-4-pyridinyl)-3H-isoindol-1-one (CID 170672905) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(3-methyl-4-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]-7-fluoro-4-(3-methyl-4-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]-7-fluoro-4-(3-methyl-4-pyridinyl)-3H-isoindol-1-one is Cc1cnccc1-c1ccc(F)c2c1CN(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2=O.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(3-methyl-4-pyridinyl)-3H-isoindol-1-one?
The InChIKey is BNFVNPOJMGAOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN8O/c1-17-13-34-11-10-20(17)21-8-9-25(33)28-24(21)16-41(31(28)42)26-7-5-6-22-23(15-35-30(22)26)29-18(2)14-36-32(38-29)37-27-12-19(3)40(4)39-27/h5-15,35H,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]-7-fluoro-4-(3-methyl-4-pyridinyl)-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(3-methyl-4-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]-7-fluoro-4-(3-methyl-4-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 170672905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).