4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-fluorobenzonitrile

C33H25FN8O — CID 170673205

About 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-fluorobenzonitrile

4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-fluorobenzonitrile (PubChem CID 170673205) has the molecular formula C33H25FN8O and a molecular weight of 568.62 g/mol. Its IUPAC name is 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-fluorobenzonitrile
• PubChem CID: 170673205
• Molecular Formula: C33H25FN8O
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.21
• IUPAC Name: 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-fluorobenzonitrile
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(C#N)cc4F)C3=O)cccc12
• InChI: InChI=1S/C33H25FN8O/c1-18-15-37-33(38-29-12-19(2)41(3)40-29)39-30(18)25-16-36-31-23(25)7-5-9-28(31)42-17-26-21(6-4-8-24(26)32(42)43)22-11-10-20(14-35)13-27(22)34/h4-13,15-16,36H,17H2,1-3H3,(H,37,38,39,40)
• InChIKey: WWWGMNCBQJCYFR-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 115.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-fluorobenzonitrile?

The IUPAC name of 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-fluorobenzonitrile (CID 170673205) is 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-fluorobenzonitrile.

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

The canonical SMILES for 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-fluorobenzonitrile is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(C#N)cc4F)C3=O)cccc12.

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

The InChIKey is WWWGMNCBQJCYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN8O/c1-18-15-37-33(38-29-12-19(2)41(3)40-29)39-30(18)25-16-36-31-23(25)7-5-9-28(31)42-17-26-21(6-4-8-24(26)32(42)43)22-11-10-20(14-35)13-27(22)34/h4-13,15-16,36H,17H2,1-3H3,(H,37,38,39,40).

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

4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-fluorobenzonitrile has a molecular weight of 568.62 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 170673205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).