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

C41H39F2N9O4S — CID 178139371

IUPAC(2R)-2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(4-fluorophenyl)-2-methyl-1-(5-oxo-4H-1,2,4-thiadiazol-3-yl)propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(C[C@H](C(=O)NC(C)(C)C(c2ccc(F)cc2)c2nsc(=O)[nH]2)N2CCc3c(-c4cc5cnn(C6CCCCO6)c5cc4C#N)ccc(F)c3C2=O)cn1
InChIInChI=1S/C41H39F2N9O4S/c1-41(2,36(37-47-40(55)57-49-37)24-7-9-27(42)10-8-24)48-38(53)33(16-23-20-45-50(3)22-23)51-14-13-29-28(11-12-31(43)35(29)39(51)54)30-17-26-21-46-52(32(26)18-25(30)19-44)34-6-4-5-15-56-34/h7-12,17-18,20-22,33-34,36H,4-6,13-16H2,1-3H3,(H,48,53)(H,47,49,55)/t33-,34?,36?/m1/s1
InChIKeyRXTCQHYRRYFXOF-DCTSCBDESA-N
MW791.89 g/mol
LogP5.77
Rot. Bonds10

About (2R)-2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(4-fluorophenyl)-2-methyl-1-(5-oxo-4H-1,2,4-thiadiazol-3-yl)propan-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-(4-fluorophenyl)-2-methyl-1-(5-oxo-4H-1,2,4-thiadiazol-3-yl)propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 178139371) has the molecular formula C41H39F2N9O4S and a molecular weight of 791.89 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-(4-fluorophenyl)-2-methyl-1-(5-oxo-4H-1,2,4-thiadiazol-3-yl)propan-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-(4-fluorophenyl)-2-methyl-1-(5-oxo-4H-1,2,4-thiadiazol-3-yl)propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID178139371
Molecular FormulaC41H39F2N9O4S
Molecular Weight791.89 g/mol
Exact Mass791.28
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-(4-fluorophenyl)-2-methyl-1-(5-oxo-4H-1,2,4-thiadiazol-3-yl)propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(C[C@H](C(=O)NC(C)(C)C(c2ccc(F)cc2)c2nsc(=O)[nH]2)N2CCc3c(-c4cc5cnn(C6CCCCO6)c5cc4C#N)ccc(F)c3C2=O)cn1
InChIInChI=1S/C41H39F2N9O4S/c1-41(2,36(37-47-40(55)57-49-37)24-7-9-27(42)10-8-24)48-38(53)33(16-23-20-45-50(3)22-23)51-14-13-29-28(11-12-31(43)35(29)39(51)54)30-17-26-21-46-52(32(26)18-25(30)19-44)34-6-4-5-15-56-34/h7-12,17-18,20-22,33-34,36H,4-6,13-16H2,1-3H3,(H,48,53)(H,47,49,55)/t33-,34?,36?/m1/s1
InChIKeyRXTCQHYRRYFXOF-DCTSCBDESA-N
XLogP5.77
TPSA163.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.89
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(4-fluorophenyl)-2-methyl-1-(5-oxo-4H-1,2,4-thiadiazol-3-yl)propan-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-(4-fluorophenyl)-2-methyl-1-(5-oxo-4H-1,2,4-thiadiazol-3-yl)propan-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-(4-fluorophenyl)-2-methyl-1-(5-oxo-4H-1,2,4-thiadiazol-3-yl)propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide (CID 178139371) is (2R)-2-[5-[6-cyano-1-(oxan-2-yl)indazol-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(4-fluorophenyl)-2-methyl-1-(5-oxo-4H-1,2,4-thiadiazol-3-yl)propan-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-(4-fluorophenyl)-2-methyl-1-(5-oxo-4H-1,2,4-thiadiazol-3-yl)propan-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-(4-fluorophenyl)-2-methyl-1-(5-oxo-4H-1,2,4-thiadiazol-3-yl)propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide is Cn1cc(C[C@H](C(=O)NC(C)(C)C(c2ccc(F)cc2)c2nsc(=O)[nH]2)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]-N-[1-(4-fluorophenyl)-2-methyl-1-(5-oxo-4H-1,2,4-thiadiazol-3-yl)propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is RXTCQHYRRYFXOF-DCTSCBDESA-N. The full InChI is InChI=1S/C41H39F2N9O4S/c1-41(2,36(37-47-40(55)57-49-37)24-7-9-27(42)10-8-24)48-38(53)33(16-23-20-45-50(3)22-23)51-14-13-29-28(11-12-31(43)35(29)39(51)54)30-17-26-21-46-52(32(26)18-25(30)19-44)34-6-4-5-15-56-34/h7-12,17-18,20-22,33-34,36H,4-6,13-16H2,1-3H3,(H,48,53)(H,47,49,55)/t33-,34?,36?/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-(4-fluorophenyl)-2-methyl-1-(5-oxo-4H-1,2,4-thiadiazol-3-yl)propan-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-(4-fluorophenyl)-2-methyl-1-(5-oxo-4H-1,2,4-thiadiazol-3-yl)propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 791.89 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-(4-fluorophenyl)-2-methyl-1-(5-oxo-4H-1,2,4-thiadiazol-3-yl)propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 178139371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).