(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H42F3N5O3S — CID 126574435

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126574435) has the molecular formula C36H42F3N5O3S and a molecular weight of 681.83 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126574435
• Molecular Formula: C36H42F3N5O3S
• Molecular Weight: 681.83 g/mol
• Exact Mass: 681.30
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1nc3ncc(C(F)(F)F)cc3s1)C2
• InChI: InChI=1S/C36H42F3N5O3S/c1-20-27(29(43-14-11-35(6,7)12-15-43)28(21(2)41-20)30(32(45)46)47-34(3,4)5)23-8-9-24-19-44(13-10-22(24)16-23)33-42-31-26(48-33)17-25(18-40-31)36(37,38)39/h8-9,16-18,30H,10-15,19H2,1-7H3,(H,45,46)/t30-/m0/s1
• InChIKey: LWPYOJURGNHCKK-PMERELPUSA-N
• XLogP: 8.52
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.83
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126574435) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1nc3ncc(C(F)(F)F)cc3s1)C2.

What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is LWPYOJURGNHCKK-PMERELPUSA-N. The full InChI is InChI=1S/C36H42F3N5O3S/c1-20-27(29(43-14-11-35(6,7)12-15-43)28(21(2)41-20)30(32(45)46)47-34(3,4)5)23-8-9-24-19-44(13-10-22(24)16-23)33-42-31-26(48-33)17-25(18-40-31)36(37,38)39/h8-9,16-18,30H,10-15,19H2,1-7H3,(H,45,46)/t30-/m0/s1.

What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 681.83 g/mol, XLogP of 8.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126574435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).