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

C36H35FN4O5 — CID 56932480

About 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(phenylcarbamoyl)phenyl]pyrazolo[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)-5-methyl-2-[3-(phenylcarbamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56932480) has the molecular formula C36H35FN4O5 and a molecular weight of 622.70 g/mol. Its IUPAC name is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(phenylcarbamoyl)phenyl]pyrazolo[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)-5-methyl-2-[3-(phenylcarbamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 56932480
• Molecular Formula: C36H35FN4O5
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.26
• IUPAC Name: 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(phenylcarbamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2cc(-c3cccc(C(=O)Nc4ccccc4)c3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C36H35FN4O5/c1-20-25-15-10-16-45-32(25)27(37)18-26(20)31-30(33(35(43)44)46-36(3,4)5)21(2)38-29-19-28(40-41(29)31)22-11-9-12-23(17-22)34(42)39-24-13-7-6-8-14-24/h6-9,11-14,17-19,33H,10,15-16H2,1-5H3,(H,39,42)(H,43,44)
• InChIKey: GGYYMOXZPWWBGG-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 115.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(phenylcarbamoyl)phenyl]pyrazolo[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)-5-methyl-2-[3-(phenylcarbamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56932480) is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(phenylcarbamoyl)phenyl]pyrazolo[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)-5-methyl-2-[3-(phenylcarbamoyl)phenyl]pyrazolo[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)-5-methyl-2-[3-(phenylcarbamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(-c3cccc(C(=O)Nc4ccccc4)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)-5-methyl-2-[3-(phenylcarbamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is GGYYMOXZPWWBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN4O5/c1-20-25-15-10-16-45-32(25)27(37)18-26(20)31-30(33(35(43)44)46-36(3,4)5)21(2)38-29-19-28(40-41(29)31)22-11-9-12-23(17-22)34(42)39-24-13-7-6-8-14-24/h6-9,11-14,17-19,33H,10,15-16H2,1-5H3,(H,39,42)(H,43,44).

What are the key properties of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(phenylcarbamoyl)phenyl]pyrazolo[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)-5-methyl-2-[3-(phenylcarbamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 622.70 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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)-5-methyl-2-[3-(phenylcarbamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56932480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).