2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]-2,2-difluoropropyl]piperidin-1-yl]acetic acid

C44H47F2N5O6S — CID 170312789

About 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]-2,2-difluoropropyl]piperidin-1-yl]acetic acid

2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]-2,2-difluoropropyl]piperidin-1-yl]acetic acid (PubChem CID 170312789) has the molecular formula C44H47F2N5O6S and a molecular weight of 811.95 g/mol. Its IUPAC name is 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]-2,2-difluoropropyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]-2,2-difluoropropyl]piperidin-1-yl]acetic acid
• PubChem CID: 170312789
• Molecular Formula: C44H47F2N5O6S
• Molecular Weight: 811.95 g/mol
• Exact Mass: 811.32
• IUPAC Name: 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]-2,2-difluoropropyl]piperidin-1-yl]acetic acid
• SMILES: Cc1c(OCC(F)(F)CC2CCN(CC(=O)O)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H47F2N5O6S/c1-27-30(10-8-13-35(27)56-26-44(45,46)23-28-17-20-50(21-18-28)25-38(52)53)31-15-16-37(48-39(31)41(55)57-43(2,3)4)51-22-19-29-9-7-11-32(33(29)24-51)40(54)49-42-47-34-12-5-6-14-36(34)58-42/h5-16,28H,17-26H2,1-4H3,(H,52,53)(H,47,49,54)
• InChIKey: KMQNPSDHYRFIFY-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.95
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]-2,2-difluoropropyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]-2,2-difluoropropyl]piperidin-1-yl]acetic acid (CID 170312789) is 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]-2,2-difluoropropyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]-2,2-difluoropropyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]-2,2-difluoropropyl]piperidin-1-yl]acetic acid is Cc1c(OCC(F)(F)CC2CCN(CC(=O)O)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

What is the InChIKey of 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]-2,2-difluoropropyl]piperidin-1-yl]acetic acid?

The InChIKey is KMQNPSDHYRFIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F2N5O6S/c1-27-30(10-8-13-35(27)56-26-44(45,46)23-28-17-20-50(21-18-28)25-38(52)53)31-15-16-37(48-39(31)41(55)57-43(2,3)4)51-22-19-29-9-7-11-32(33(29)24-51)40(54)49-42-47-34-12-5-6-14-36(34)58-42/h5-16,28H,17-26H2,1-4H3,(H,52,53)(H,47,49,54).

What are the key properties of 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]-2,2-difluoropropyl]piperidin-1-yl]acetic acid?

2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]-2,2-difluoropropyl]piperidin-1-yl]acetic acid has a molecular weight of 811.95 g/mol, XLogP of 8.64, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]-2,2-difluoropropyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 170312789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).