(2R)-2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide

C39H38F4N12O3 — CID 178139743

IUPAC(2R)-2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide
SMILESCn1cc(C[C@H](C(=O)NC(C)(C)Cn2nc(C(F)(F)F)cc2-c2cn[nH]n2)N2CCc3c(-c4cc5cnn(C6CCCCO6)c5cc4C#N)ccc(F)c3C2=O)cn1
InChIInChI=1S/C39H38F4N12O3/c1-38(2,21-54-31(29-19-45-51-49-29)15-33(50-54)39(41,42)43)48-36(56)32(12-22-17-46-52(3)20-22)53-10-9-26-25(7-8-28(40)35(26)37(53)57)27-13-24-18-47-55(30(24)14-23(27)16-44)34-6-4-5-11-58-34/h7-8,13-15,17-20,32,34H,4-6,9-12,21H2,1-3H3,(H,48,56)(H,45,49,51)/t32-,34?/m1/s1
InChIKeyOXHXCTFERISDLO-GAWVXTGCSA-N
MW798.81 g/mol
LogP5.35
Rot. Bonds10

About (2R)-2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide

(2R)-2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide (PubChem CID 178139743) has the molecular formula C39H38F4N12O3 and a molecular weight of 798.81 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]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-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]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide
PubChem CID178139743
Molecular FormulaC39H38F4N12O3
Molecular Weight798.81 g/mol
Exact Mass798.31
IUPAC Name(2R)-2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide
SMILESCn1cc(C[C@H](C(=O)NC(C)(C)Cn2nc(C(F)(F)F)cc2-c2cn[nH]n2)N2CCc3c(-c4cc5cnn(C6CCCCO6)c5cc4C#N)ccc(F)c3C2=O)cn1
InChIInChI=1S/C39H38F4N12O3/c1-38(2,21-54-31(29-19-45-51-49-29)15-33(50-54)39(41,42)43)48-36(56)32(12-22-17-46-52(3)20-22)53-10-9-26-25(7-8-28(40)35(26)37(53)57)27-13-24-18-47-55(30(24)14-23(27)16-44)34-6-4-5-11-58-34/h7-8,13-15,17-20,32,34H,4-6,9-12,21H2,1-3H3,(H,48,56)(H,45,49,51)/t32-,34?/m1/s1
InChIKeyOXHXCTFERISDLO-GAWVXTGCSA-N
XLogP5.35
TPSA177.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.81
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2R)-2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-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]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-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]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide (CID 178139743) is (2R)-2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-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]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-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]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide is Cn1cc(C[C@H](C(=O)NC(C)(C)Cn2nc(C(F)(F)F)cc2-c2cn[nH]n2)N2CCc3c(-c4cc5cnn(C6CCCCO6)c5cc4C#N)ccc(F)c3C2=O)cn1.
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]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?
The InChIKey is OXHXCTFERISDLO-GAWVXTGCSA-N. The full InChI is InChI=1S/C39H38F4N12O3/c1-38(2,21-54-31(29-19-45-51-49-29)15-33(50-54)39(41,42)43)48-36(56)32(12-22-17-46-52(3)20-22)53-10-9-26-25(7-8-28(40)35(26)37(53)57)27-13-24-18-47-55(30(24)14-23(27)16-44)34-6-4-5-11-58-34/h7-8,13-15,17-20,32,34H,4-6,9-12,21H2,1-3H3,(H,48,56)(H,45,49,51)/t32-,34?/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]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide?
(2R)-2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide has a molecular weight of 798.81 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 12 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]-3-(1-methylpyrazol-4-yl)-N-[2-methyl-1-[5-(2H-triazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]propanamide is sourced from PubChem (CID 178139743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).