2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole

C40H41F4N11O4S — CID 178139747

IUPAC2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole
SMILESCOc1nc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)CN2CCc3c(-c4cc5cnn(C6CCCCO6)c5cc4C#N)ccc(F)c3C2=O)ns1.Cc1cnn(C)c1
InChIInChI=1S/C35H33F4N9O4S.C5H8N2/c1-34(2,18-47-26(14-27(44-47)35(37,38)39)31-42-33(51-3)53-45-31)43-28(49)17-46-10-9-22-21(7-8-24(36)30(22)32(46)50)23-12-20-16-41-48(25(20)13-19(23)15-40)29-6-4-5-11-52-29;1-5-3-6-7(2)4-5/h7-8,12-14,16,29H,4-6,9-11,17-18H2,1-3H3,(H,43,49);3-4H,1-2H3
InChIKeyRGKXYKFJOQTMAB-UHFFFAOYSA-N
MW847.90 g/mol
LogP6.48
Rot. Bonds9

About 2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole

2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole (PubChem CID 178139747) has the molecular formula C40H41F4N11O4S and a molecular weight of 847.90 g/mol. Its IUPAC name is 2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole.

Molecular Properties

Compound Name2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole
PubChem CID178139747
Molecular FormulaC40H41F4N11O4S
Molecular Weight847.90 g/mol
Exact Mass847.30
IUPAC Name2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole
SMILESCOc1nc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)CN2CCc3c(-c4cc5cnn(C6CCCCO6)c5cc4C#N)ccc(F)c3C2=O)ns1.Cc1cnn(C)c1
InChIInChI=1S/C35H33F4N9O4S.C5H8N2/c1-34(2,18-47-26(14-27(44-47)35(37,38)39)31-42-33(51-3)53-45-31)43-28(49)17-46-10-9-22-21(7-8-24(36)30(22)32(46)50)23-12-20-16-41-48(25(20)13-19(23)15-40)29-6-4-5-11-52-29;1-5-3-6-7(2)4-5/h7-8,12-14,16,29H,4-6,9-11,17-18H2,1-3H3,(H,43,49);3-4H,1-2H3
InChIKeyRGKXYKFJOQTMAB-UHFFFAOYSA-N
XLogP6.48
TPSA170.90 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.90
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole?
The IUPAC name of 2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole (CID 178139747) is 2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole.
What is the SMILES notation for 2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole?
The canonical SMILES for 2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole is COc1nc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)CN2CCc3c(-c4cc5cnn(C6CCCCO6)c5cc4C#N)ccc(F)c3C2=O)ns1.Cc1cnn(C)c1.
What is the InChIKey of 2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole?
The InChIKey is RGKXYKFJOQTMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F4N9O4S.C5H8N2/c1-34(2,18-47-26(14-27(44-47)35(37,38)39)31-42-33(51-3)53-45-31)43-28(49)17-46-10-9-22-21(7-8-24(36)30(22)32(46)50)23-12-20-16-41-48(25(20)13-19(23)15-40)29-6-4-5-11-52-29;1-5-3-6-7(2)4-5/h7-8,12-14,16,29H,4-6,9-11,17-18H2,1-3H3,(H,43,49);3-4H,1-2H3.
What are the key properties of 2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole?
2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole has a molecular weight of 847.90 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-[5-(5-methoxy-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]acetamide;1,4-dimethylpyrazole is sourced from PubChem (CID 178139747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).