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

C33H32F2N4O4S — CID 85469503

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

(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 85469503) has the molecular formula C33H32F2N4O4S and a molecular weight of 618.71 g/mol. Its IUPAC name is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 85469503
• Molecular Formula: C33H32F2N4O4S
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.21
• IUPAC Name: (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2cc(-c3ncc(Cc4ccc(F)cc4)s3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H32F2N4O4S/c1-17-22-7-6-12-42-29(22)24(35)14-23(17)28-27(30(32(40)41)43-33(3,4)5)18(2)37-26-15-25(38-39(26)28)31-36-16-21(44-31)13-19-8-10-20(34)11-9-19/h8-11,14-16,30H,6-7,12-13H2,1-5H3,(H,40,41)/t30-/m0/s1
• InChIKey: ZKSHDNQVKPHIQJ-PMERELPUSA-N
• XLogP: 7.27
• TPSA: 98.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 85469503) is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(-c3ncc(Cc4ccc(F)cc4)s3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is ZKSHDNQVKPHIQJ-PMERELPUSA-N. The full InChI is InChI=1S/C33H32F2N4O4S/c1-17-22-7-6-12-42-29(22)24(35)14-23(17)28-27(30(32(40)41)43-33(3,4)5)18(2)37-26-15-25(38-39(26)28)31-36-16-21(44-31)13-19-8-10-20(34)11-9-19/h8-11,14-16,30H,6-7,12-13H2,1-5H3,(H,40,41)/t30-/m0/s1.

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

(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 618.71 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 85469503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).