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

C31H24F2N8O — CID 170672989

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

4-(2,6-difluoro-4-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (PubChem CID 170672989) has the molecular formula C31H24F2N8O and a molecular weight of 562.58 g/mol. Its IUPAC name is 4-(2,6-difluoro-4-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-(2,6-difluoro-4-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
• PubChem CID: 170672989
• Molecular Formula: C31H24F2N8O
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.20
• IUPAC Name: 4-(2,6-difluoro-4-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4cc(F)nc(F)c4)C3=O)cccc12
• InChI: InChI=1S/C31H24F2N8O/c1-16-13-35-31(37-27-10-17(2)40(3)39-27)38-28(16)22-14-34-29-20(22)7-5-9-24(29)41-15-23-19(6-4-8-21(23)30(41)42)18-11-25(32)36-26(33)12-18/h4-14,34H,15H2,1-3H3,(H,35,37,38,39)
• InChIKey: KJZZVANBUPFHIE-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 4-(2,6-difluoro-4-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?

The IUPAC name of 4-(2,6-difluoro-4-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (CID 170672989) is 4-(2,6-difluoro-4-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one.

What is the SMILES notation for 4-(2,6-difluoro-4-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?

The canonical SMILES for 4-(2,6-difluoro-4-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4cc(F)nc(F)c4)C3=O)cccc12.

What is the InChIKey of 4-(2,6-difluoro-4-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?

The InChIKey is KJZZVANBUPFHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N8O/c1-16-13-35-31(37-27-10-17(2)40(3)39-27)38-28(16)22-14-34-29-20(22)7-5-9-24(29)41-15-23-19(6-4-8-21(23)30(41)42)18-11-25(32)36-26(33)12-18/h4-14,34H,15H2,1-3H3,(H,35,37,38,39).

What are the key properties of 4-(2,6-difluoro-4-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?

4-(2,6-difluoro-4-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-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 4-(2,6-difluoro-4-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 170672989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).