1-[2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone

C27H25F6N7OS — CID 118396157

About 1-[2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone

1-[2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone (PubChem CID 118396157) has the molecular formula C27H25F6N7OS and a molecular weight of 609.60 g/mol. Its IUPAC name is 1-[2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
• PubChem CID: 118396157
• Molecular Formula: C27H25F6N7OS
• Molecular Weight: 609.60 g/mol
• Exact Mass: 609.17
• IUPAC Name: 1-[2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
• SMILES: CC1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc(C(F)(F)F)cs2)CC3)CCN1C(=O)Cn1ncc2cccnc21
• InChI: InChI=1S/C27H25F6N7OS/c1-16-12-37(9-10-39(16)23(41)14-40-24-17(11-35-40)3-2-7-34-24)21-5-4-20(26(28,29)30)18-6-8-38(13-19(18)21)25-36-22(15-42-25)27(31,32)33/h2-5,7,11,15-16H,6,8-10,12-14H2,1H3
• InChIKey: SXSQWQDHZSEECC-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 70.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?

The IUPAC name of 1-[2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone (CID 118396157) is 1-[2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone.

What is the SMILES notation for 1-[2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?

The canonical SMILES for 1-[2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone is CC1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc(C(F)(F)F)cs2)CC3)CCN1C(=O)Cn1ncc2cccnc21.

What is the InChIKey of 1-[2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?

The InChIKey is SXSQWQDHZSEECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N7OS/c1-16-12-37(9-10-39(16)23(41)14-40-24-17(11-35-40)3-2-7-34-24)21-5-4-20(26(28,29)30)18-6-8-38(13-19(18)21)25-36-22(15-42-25)27(31,32)33/h2-5,7,11,15-16H,6,8-10,12-14H2,1H3.

What are the key properties of 1-[2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?

1-[2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone has a molecular weight of 609.60 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone is sourced from PubChem (CID 118396157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).