(2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluoro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H38FN5O3S — CID 85469977

About (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluoro-3-methylphenyl)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-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluoro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 85469977) has the molecular formula C31H38FN5O3S and a molecular weight of 579.74 g/mol. Its IUPAC name is (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluoro-3-methylphenyl)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-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluoro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 85469977
• Molecular Formula: C31H38FN5O3S
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.27
• IUPAC Name: (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluoro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc(Cc2cnc(-c3cc4nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N5CCC(C)(C)CC5)n4n3)s2)ccc1F
• InChI: InChI=1S/C31H38FN5O3S/c1-18-14-20(8-9-22(18)32)15-21-17-33-27(41-21)23-16-24-34-19(2)25(26(29(38)39)40-30(3,4)5)28(37(24)35-23)36-12-10-31(6,7)11-13-36/h8-9,14,16-17,26H,10-13,15H2,1-7H3,(H,38,39)/t26-/m0/s1
• InChIKey: AVNLYEQBRAQJRE-SANMLTNESA-N
• XLogP: 6.77
• TPSA: 92.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluoro-3-methylphenyl)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-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluoro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 85469977) is (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluoro-3-methylphenyl)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-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluoro-3-methylphenyl)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-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluoro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(Cc2cnc(-c3cc4nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N5CCC(C)(C)CC5)n4n3)s2)ccc1F.

What is the InChIKey of (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluoro-3-methylphenyl)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 AVNLYEQBRAQJRE-SANMLTNESA-N. The full InChI is InChI=1S/C31H38FN5O3S/c1-18-14-20(8-9-22(18)32)15-21-17-33-27(41-21)23-16-24-34-19(2)25(26(29(38)39)40-30(3,4)5)28(37(24)35-23)36-12-10-31(6,7)11-13-36/h8-9,14,16-17,26H,10-13,15H2,1-7H3,(H,38,39)/t26-/m0/s1.

What are the key properties of (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluoro-3-methylphenyl)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-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluoro-3-methylphenyl)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 579.74 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluoro-3-methylphenyl)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 85469977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).