2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide

C35H31F4N11O3S — CID 178139463

IUPAC2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCOc1nc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)C(Cc2cnn(C)c2)N2CCc3c(-c4cc5cn[nH]c5cc4C#N)ccc(F)c3C2=O)ns1
InChIInChI=1S/C35H31F4N11O3S/c1-34(2,17-50-26(12-28(46-50)35(37,38)39)30-43-33(53-4)54-47-30)44-31(51)27(9-18-14-42-48(3)16-18)49-8-7-22-21(5-6-24(36)29(22)32(49)52)23-10-20-15-41-45-25(20)11-19(23)13-40/h5-6,10-12,14-16,27H,7-9,17H2,1-4H3,(H,41,45)(H,44,51)
InChIKeyRBQGTNUEHSALPF-UHFFFAOYSA-N
MW761.77 g/mol
LogP4.92
Rot. Bonds10

About 2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide

2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 178139463) has the molecular formula C35H31F4N11O3S and a molecular weight of 761.77 g/mol. Its IUPAC name is 2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID178139463
Molecular FormulaC35H31F4N11O3S
Molecular Weight761.77 g/mol
Exact Mass761.23
IUPAC Name2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCOc1nc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)C(Cc2cnn(C)c2)N2CCc3c(-c4cc5cn[nH]c5cc4C#N)ccc(F)c3C2=O)ns1
InChIInChI=1S/C35H31F4N11O3S/c1-34(2,17-50-26(12-28(46-50)35(37,38)39)30-43-33(53-4)54-47-30)44-31(51)27(9-18-14-42-48(3)16-18)49-8-7-22-21(5-6-24(36)29(22)32(49)52)23-10-20-15-41-45-25(20)11-19(23)13-40/h5-6,10-12,14-16,27H,7-9,17H2,1-4H3,(H,41,45)(H,44,51)
InChIKeyRBQGTNUEHSALPF-UHFFFAOYSA-N
XLogP4.92
TPSA172.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.77
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of 2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide (CID 178139463) is 2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for 2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for 2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide is COc1nc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)C(Cc2cnn(C)c2)N2CCc3c(-c4cc5cn[nH]c5cc4C#N)ccc(F)c3C2=O)ns1.
What is the InChIKey of 2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is RBQGTNUEHSALPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F4N11O3S/c1-34(2,17-50-26(12-28(46-50)35(37,38)39)30-43-33(53-4)54-47-30)44-31(51)27(9-18-14-42-48(3)16-18)49-8-7-22-21(5-6-24(36)29(22)32(49)52)23-10-20-15-41-45-25(20)11-19(23)13-40/h5-6,10-12,14-16,27H,7-9,17H2,1-4H3,(H,41,45)(H,44,51).
What are the key properties of 2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide?
2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 761.77 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-cyano-1H-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]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 178139463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).