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

C31H24F2N8O — CID 170672862

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(5-fluoro-3-pyridinyl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(-c5cncc(F)c5)ccc(F)c4C3=O)cccc12
InChIInChI=1S/C31H24F2N8O/c1-16-11-36-31(37-26-9-17(2)40(3)39-26)38-28(16)22-14-35-29-21(22)5-4-6-25(29)41-15-23-20(18-10-19(32)13-34-12-18)7-8-24(33)27(23)30(41)42/h4-14,35H,15H2,1-3H3,(H,36,37,38,39)
InChIKeyJARXYXLUDQINAB-UHFFFAOYSA-N
MW562.58 g/mol
LogP6.22
Rot. Bonds5

About 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(5-fluoro-3-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-(5-fluoro-3-pyridinyl)-3H-isoindol-1-one (PubChem CID 170672862) has the molecular formula C31H24F2N8O and a molecular weight of 562.58 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-(5-fluoro-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]-7-fluoro-4-(5-fluoro-3-pyridinyl)-3H-isoindol-1-one
PubChem CID170672862
Molecular FormulaC31H24F2N8O
Molecular Weight562.58 g/mol
Exact Mass562.20
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(5-fluoro-3-pyridinyl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(-c5cncc(F)c5)ccc(F)c4C3=O)cccc12
InChIInChI=1S/C31H24F2N8O/c1-16-11-36-31(37-26-9-17(2)40(3)39-26)38-28(16)22-14-35-29-21(22)5-4-6-25(29)41-15-23-20(18-10-19(32)13-34-12-18)7-8-24(33)27(23)30(41)42/h4-14,35H,15H2,1-3H3,(H,36,37,38,39)
InChIKeyJARXYXLUDQINAB-UHFFFAOYSA-N
XLogP6.22
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 56.22
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-(5-fluoro-3-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-(5-fluoro-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]-7-fluoro-4-(5-fluoro-3-pyridinyl)-3H-isoindol-1-one (CID 170672862) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(5-fluoro-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]-7-fluoro-4-(5-fluoro-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]-7-fluoro-4-(5-fluoro-3-pyridinyl)-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(-c5cncc(F)c5)ccc(F)c4C3=O)cccc12.
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-(5-fluoro-3-pyridinyl)-3H-isoindol-1-one?
The InChIKey is JARXYXLUDQINAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N8O/c1-16-11-36-31(37-26-9-17(2)40(3)39-26)38-28(16)22-14-35-29-21(22)5-4-6-25(29)41-15-23-20(18-10-19(32)13-34-12-18)7-8-24(33)27(23)30(41)42/h4-14,35H,15H2,1-3H3,(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-(5-fluoro-3-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-(5-fluoro-3-pyridinyl)-3H-isoindol-1-one has a molecular weight of 562.58 g/mol, XLogP of 6.22, 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-(5-fluoro-3-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 170672862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).