(2R)-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]-3-(1-methylpyrazol-4-yl)propanamide

C40H39F4N11O4S — CID 178139424

IUPAC(2R)-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]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCOc1nc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C)c2)N2CCc3c(-c4cc5cnn(C6CCCCO6)c5cc4C#N)ccc(F)c3C2=O)ns1
InChIInChI=1S/C40H39F4N11O4S/c1-39(2,21-54-30(16-32(50-54)40(42,43)44)35-48-38(58-4)60-51-35)49-36(56)31(13-22-18-46-52(3)20-22)53-11-10-26-25(8-9-28(41)34(26)37(53)57)27-14-24-19-47-55(29(24)15-23(27)17-45)33-7-5-6-12-59-33/h8-9,14-16,18-20,31,33H,5-7,10-13,21H2,1-4H3,(H,49,56)/t31-,33?/m1/s1
InChIKeyWTZGFTCIOAPIJQ-GWLFDFPQSA-N
MW845.88 g/mol
LogP6.09
Rot. Bonds11

About (2R)-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]-3-(1-methylpyrazol-4-yl)propanamide

(2R)-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]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 178139424) has the molecular formula C40H39F4N11O4S and a molecular weight of 845.88 g/mol. Its IUPAC name is (2R)-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]-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-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]-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID178139424
Molecular FormulaC40H39F4N11O4S
Molecular Weight845.88 g/mol
Exact Mass845.28
IUPAC Name(2R)-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]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCOc1nc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C)c2)N2CCc3c(-c4cc5cnn(C6CCCCO6)c5cc4C#N)ccc(F)c3C2=O)ns1
InChIInChI=1S/C40H39F4N11O4S/c1-39(2,21-54-30(16-32(50-54)40(42,43)44)35-48-38(58-4)60-51-35)49-36(56)31(13-22-18-46-52(3)20-22)53-11-10-26-25(8-9-28(41)34(26)37(53)57)27-14-24-19-47-55(29(24)15-23(27)17-45)33-7-5-6-12-59-33/h8-9,14-16,18-20,31,33H,5-7,10-13,21H2,1-4H3,(H,49,56)/t31-,33?/m1/s1
InChIKeyWTZGFTCIOAPIJQ-GWLFDFPQSA-N
XLogP6.09
TPSA170.90 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.88
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze (2R)-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]-3-(1-methylpyrazol-4-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-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]-3-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of (2R)-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]-3-(1-methylpyrazol-4-yl)propanamide (CID 178139424) is (2R)-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]-3-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2R)-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]-3-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for (2R)-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]-3-(1-methylpyrazol-4-yl)propanamide is COc1nc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C)c2)N2CCc3c(-c4cc5cnn(C6CCCCO6)c5cc4C#N)ccc(F)c3C2=O)ns1.
What is the InChIKey of (2R)-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]-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is WTZGFTCIOAPIJQ-GWLFDFPQSA-N. The full InChI is InChI=1S/C40H39F4N11O4S/c1-39(2,21-54-30(16-32(50-54)40(42,43)44)35-48-38(58-4)60-51-35)49-36(56)31(13-22-18-46-52(3)20-22)53-11-10-26-25(8-9-28(41)34(26)37(53)57)27-14-24-19-47-55(29(24)15-23(27)17-45)33-7-5-6-12-59-33/h8-9,14-16,18-20,31,33H,5-7,10-13,21H2,1-4H3,(H,49,56)/t31-,33?/m1/s1.
What are the key properties of (2R)-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]-3-(1-methylpyrazol-4-yl)propanamide?
(2R)-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]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 845.88 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 178139424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).