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

C35H31F4N11O3S — CID 178139352

IUPAC(2R)-2-[5-(6-cyano-1-methylindazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(C[C@H](C(=O)NC(C)(C)Cn2nc(C(F)(F)F)cc2-c2nsc(=O)[nH]2)N2CCc3c(-c4cc5cnn(C)c5cc4C#N)ccc(F)c3C2=O)cn1
InChIInChI=1S/C35H31F4N11O3S/c1-34(2,17-50-26(30-43-33(53)54-46-30)12-28(45-50)35(37,38)39)44-31(51)27(9-18-14-41-47(3)16-18)49-8-7-22-21(5-6-24(36)29(22)32(49)52)23-10-20-15-42-48(4)25(20)11-19(23)13-40/h5-6,10-12,14-16,27H,7-9,17H2,1-4H3,(H,44,51)(H,43,46,53)/t27-/m1/s1
InChIKeyRIKNILFATXZIRV-HHHXNRCGSA-N
MW761.77 g/mol
LogP4.22
Rot. Bonds9

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

(2R)-2-[5-(6-cyano-1-methylindazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 178139352) has the molecular formula C35H31F4N11O3S and a molecular weight of 761.77 g/mol. Its IUPAC name is (2R)-2-[5-(6-cyano-1-methylindazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[5-(6-cyano-1-methylindazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID178139352
Molecular FormulaC35H31F4N11O3S
Molecular Weight761.77 g/mol
Exact Mass761.23
IUPAC Name(2R)-2-[5-(6-cyano-1-methylindazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(C[C@H](C(=O)NC(C)(C)Cn2nc(C(F)(F)F)cc2-c2nsc(=O)[nH]2)N2CCc3c(-c4cc5cnn(C)c5cc4C#N)ccc(F)c3C2=O)cn1
InChIInChI=1S/C35H31F4N11O3S/c1-34(2,17-50-26(30-43-33(53)54-46-30)12-28(45-50)35(37,38)39)44-31(51)27(9-18-14-41-47(3)16-18)49-8-7-22-21(5-6-24(36)29(22)32(49)52)23-10-20-15-42-48(4)25(20)11-19(23)13-40/h5-6,10-12,14-16,27H,7-9,17H2,1-4H3,(H,44,51)(H,43,46,53)/t27-/m1/s1
InChIKeyRIKNILFATXZIRV-HHHXNRCGSA-N
XLogP4.22
TPSA172.41 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.77
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2R)-2-[5-(6-cyano-1-methylindazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-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-methylindazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of (2R)-2-[5-(6-cyano-1-methylindazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide (CID 178139352) is (2R)-2-[5-(6-cyano-1-methylindazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2R)-2-[5-(6-cyano-1-methylindazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for (2R)-2-[5-(6-cyano-1-methylindazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide is Cn1cc(C[C@H](C(=O)NC(C)(C)Cn2nc(C(F)(F)F)cc2-c2nsc(=O)[nH]2)N2CCc3c(-c4cc5cnn(C)c5cc4C#N)ccc(F)c3C2=O)cn1.
What is the InChIKey of (2R)-2-[5-(6-cyano-1-methylindazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is RIKNILFATXZIRV-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H31F4N11O3S/c1-34(2,17-50-26(30-43-33(53)54-46-30)12-28(45-50)35(37,38)39)44-31(51)27(9-18-14-41-47(3)16-18)49-8-7-22-21(5-6-24(36)29(22)32(49)52)23-10-20-15-42-48(4)25(20)11-19(23)13-40/h5-6,10-12,14-16,27H,7-9,17H2,1-4H3,(H,44,51)(H,43,46,53)/t27-/m1/s1.
What are the key properties of (2R)-2-[5-(6-cyano-1-methylindazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide?
(2R)-2-[5-(6-cyano-1-methylindazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 761.77 g/mol, XLogP of 4.22, 9 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-methylindazol-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 178139352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).