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

C31H24F2N8O — CID 170673247

About 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(2-fluoro-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-fluoro-4-pyridinyl)-3H-isoindol-1-one (PubChem CID 170673247) 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-(2-fluoro-4-pyridinyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(2-fluoro-4-pyridinyl)-3H-isoindol-1-one
• PubChem CID: 170673247
• Molecular Formula: C31H24F2N8O
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.20
• IUPAC Name: 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(2-fluoro-4-pyridinyl)-3H-isoindol-1-one
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(-c5ccnc(F)c5)ccc(F)c4C3=O)cccc12
• InChI: InChI=1S/C31H24F2N8O/c1-16-13-36-31(37-26-11-17(2)40(3)39-26)38-28(16)21-14-35-29-20(21)5-4-6-24(29)41-15-22-19(18-9-10-34-25(33)12-18)7-8-23(32)27(22)30(41)42/h4-14,35H,15H2,1-3H3,(H,36,37,38,39)
• InChIKey: UYFHMEHHEIPDBQ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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-fluoro-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-fluoro-4-pyridinyl)-3H-isoindol-1-one (CID 170673247) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-(2-fluoro-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-fluoro-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-fluoro-4-pyridinyl)-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(-c5ccnc(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-(2-fluoro-4-pyridinyl)-3H-isoindol-1-one?

The InChIKey is UYFHMEHHEIPDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N8O/c1-16-13-36-31(37-26-11-17(2)40(3)39-26)38-28(16)21-14-35-29-20(21)5-4-6-24(29)41-15-22-19(18-9-10-34-25(33)12-18)7-8-23(32)27(22)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-(2-fluoro-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-fluoro-4-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-(2-fluoro-4-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 170673247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).