1-[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 118396085

IUPAC1-[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
SMILESCC1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc4ccc(F)cc4s2)CC3)CCN1C(=O)Cn1ncc2cccnc21
InChIInChI=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
InChIKeyBEXZAXPYPOBPKI-UHFFFAOYSA-N
MW609.65 g/mol
LogP5.50
Rot. Bonds4

About 1-[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-[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 118396085) has the molecular formula C30H27F4N7OS and a molecular weight of 609.65 g/mol. Its IUPAC name is 1-[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 Name1-[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 CID118396085
Molecular FormulaC30H27F4N7OS
Molecular Weight609.65 g/mol
Exact Mass609.19
IUPAC Name1-[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
SMILESCC1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc4ccc(F)cc4s2)CC3)CCN1C(=O)Cn1ncc2cccnc21
InChIInChI=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
InChIKeyBEXZAXPYPOBPKI-UHFFFAOYSA-N
XLogP5.50
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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-[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 118396085) is 1-[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-[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-[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 CC1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc4ccc(F)cc4s2)CC3)CCN1C(=O)Cn1ncc2cccnc21.
What is the InChIKey of 1-[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-UHFFFAOYSA-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.
What are the key properties of 1-[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-[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-[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 118396085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).