2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(3-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H35F2N3O4 — CID 70655593

About 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(3-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(3-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 70655593) has the molecular formula C36H35F2N3O4 and a molecular weight of 611.69 g/mol. Its IUPAC name is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(3-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(3-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 70655593
• Molecular Formula: C36H35F2N3O4
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.26
• IUPAC Name: 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(3-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(C)c(-c3cccc(-c4cccc(F)c4)c3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C36H35F2N3O4/c1-19-26-14-9-15-44-32(26)28(38)18-27(19)31-29(33(35(42)43)45-36(4,5)6)21(3)39-34-20(2)30(40-41(31)34)24-12-7-10-22(16-24)23-11-8-13-25(37)17-23/h7-8,10-13,16-18,33H,9,14-15H2,1-6H3,(H,42,43)
• InChIKey: XTIORIURUVQQFF-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(3-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(3-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 70655593) is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(3-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(3-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(3-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(C)c(-c3cccc(-c4cccc(F)c4)c3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(3-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is XTIORIURUVQQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N3O4/c1-19-26-14-9-15-44-32(26)28(38)18-27(19)31-29(33(35(42)43)45-36(4,5)6)21(3)39-34-20(2)30(40-41(31)34)24-12-7-10-22(16-24)23-11-8-13-25(37)17-23/h7-8,10-13,16-18,33H,9,14-15H2,1-6H3,(H,42,43).

What are the key properties of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(3-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(3-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 611.69 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(3-fluorophenyl)phenyl]-3,5-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 70655593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).