1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone

C30H27F4N7OS — CID 118396084

About 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone

1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone (PubChem CID 118396084) has the molecular formula C30H27F4N7OS and a molecular weight of 609.65 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
• PubChem CID: 118396084
• Molecular Formula: C30H27F4N7OS
• Molecular Weight: 609.65 g/mol
• Exact Mass: 609.19
• IUPAC Name: 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
• SMILES: C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc4ccc(F)cc4s2)CC3)CCN1C(=O)Cn1ncc2cccnc21
• InChI: InChI=1S/C30H27F4N7OS/c1-18-15-38(11-12-40(18)27(42)17-41-28-19(14-36-41)3-2-9-35-28)25-7-5-23(30(32,33)34)21-8-10-39(16-22(21)25)29-37-24-6-4-20(31)13-26(24)43-29/h2-7,9,13-14,18H,8,10-12,15-17H2,1H3/t18-/m1/s1
• InChIKey: BEXZAXPYPOBPKI-GOSISDBHSA-N
• XLogP: 5.50
• TPSA: 70.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?

The IUPAC name of 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone (CID 118396084) is 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone.

What is the SMILES notation for 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?

The canonical SMILES for 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone is C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc4ccc(F)cc4s2)CC3)CCN1C(=O)Cn1ncc2cccnc21.

What is the InChIKey of 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?

The InChIKey is BEXZAXPYPOBPKI-GOSISDBHSA-N. The full InChI is InChI=1S/C30H27F4N7OS/c1-18-15-38(11-12-40(18)27(42)17-41-28-19(14-36-41)3-2-9-35-28)25-7-5-23(30(32,33)34)21-8-10-39(16-22(21)25)29-37-24-6-4-20(31)13-26(24)43-29/h2-7,9,13-14,18H,8,10-12,15-17H2,1H3/t18-/m1/s1.

What are the key properties of 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?

1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone has a molecular weight of 609.65 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone is sourced from PubChem (CID 118396084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).