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

C32H27FN8O2 — CID 170672844

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(2-methoxy-4-pyridinyl)-3H-isoindol-1-one
SMILESCOc1cc(-c2ccc(F)c3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)ccn1
InChIInChI=1S/C32H27FN8O2/c1-17-14-36-32(37-26-12-18(2)40(3)39-26)38-29(17)22-15-35-30-21(22)6-5-7-25(30)41-16-23-20(8-9-24(33)28(23)31(41)42)19-10-11-34-27(13-19)43-4/h5-15,35H,16H2,1-4H3,(H,36,37,38,39)
InChIKeyXWNUAJYMIJUIEX-UHFFFAOYSA-N
MW574.62 g/mol
LogP6.09
Rot. Bonds6

About 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(2-methoxy-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-(2-methoxy-4-pyridinyl)-3H-isoindol-1-one (PubChem CID 170672844) has the molecular formula C32H27FN8O2 and a molecular weight of 574.62 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-(2-methoxy-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-(2-methoxy-4-pyridinyl)-3H-isoindol-1-one
PubChem CID170672844
Molecular FormulaC32H27FN8O2
Molecular Weight574.62 g/mol
Exact Mass574.22
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(2-methoxy-4-pyridinyl)-3H-isoindol-1-one
SMILESCOc1cc(-c2ccc(F)c3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)ccn1
InChIInChI=1S/C32H27FN8O2/c1-17-14-36-32(37-26-12-18(2)40(3)39-26)38-29(17)22-15-35-30-21(22)6-5-7-25(30)41-16-23-20(8-9-24(33)28(23)31(41)42)19-10-11-34-27(13-19)43-4/h5-15,35H,16H2,1-4H3,(H,36,37,38,39)
InChIKeyXWNUAJYMIJUIEX-UHFFFAOYSA-N
XLogP6.09
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(2-methoxy-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-(2-methoxy-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-(2-methoxy-4-pyridinyl)-3H-isoindol-1-one (CID 170672844) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(2-methoxy-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-(2-methoxy-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-(2-methoxy-4-pyridinyl)-3H-isoindol-1-one is COc1cc(-c2ccc(F)c3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)ccn1.
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-(2-methoxy-4-pyridinyl)-3H-isoindol-1-one?
The InChIKey is XWNUAJYMIJUIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN8O2/c1-17-14-36-32(37-26-12-18(2)40(3)39-26)38-29(17)22-15-35-30-21(22)6-5-7-25(30)41-16-23-20(8-9-24(33)28(23)31(41)42)19-10-11-34-27(13-19)43-4/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-(2-methoxy-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-(2-methoxy-4-pyridinyl)-3H-isoindol-1-one has a molecular weight of 574.62 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-methoxy-4-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 170672844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).