2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid

C107H80F2N10O12S3 — CID 159428352

IUPAC2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid
SMILESCC(C)(Oc1ccc2cncc(-c3ccc(C#N)cc3)c2c1)C(=O)O.CC(C)(Sc1cc(F)c2cncc(-c3ccc(C#N)c4ccccc34)c2c1)C(=O)O.CC(C)(Sc1ccc2cncc(-c3ccc(C#N)cc3F)c2c1)C(=O)O.CC(C)(Sc1ccc2cncc(-c3cccc4c(C#N)cccc34)c2c1)C(=O)O.CC(Oc1ccc2cncc(-c3ccc(C#N)cc3)c2c1)C(=O)O
InChIInChI=1S/C24H17FN2O2S.C24H18N2O2S.C20H15FN2O2S.C20H16N2O3.C19H14N2O3/c1-24(2,23(28)29)30-15-9-19-20(12-27-13-21(19)22(25)10-15)18-8-7-14(11-26)16-5-3-4-6-17(16)18;1-24(2,23(27)28)29-17-10-9-16-13-26-14-22(21(16)11-17)20-8-4-6-18-15(12-25)5-3-7-19(18)20;1-20(2,19(24)25)26-14-5-4-13-10-23-11-17(16(13)8-14)15-6-3-12(9-22)7-18(15)21;1-20(2,19(23)24)25-16-8-7-15-11-22-12-18(17(15)9-16)14-5-3-13(10-21)4-6-14;1-12(19(22)23)24-16-7-6-15-10-21-11-18(17(15)8-16)14-4-2-13(9-20)3-5-14/h3-10,12-13H,1-2H3,(H,28,29);3-11,13-14H,1-2H3,(H,27,28);3-8,10-11H,1-2H3,(H,24,25);3-9,11-12H,1-2H3,(H,23,24);2-8,10-12H,1H3,(H,22,23)
InChIKeyLQQXKBTXXCGDNS-UHFFFAOYSA-N
MW1832.07 g/mol
LogP24.41
Rot. Bonds20

About 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid

2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid (PubChem CID 159428352) has the molecular formula C107H80F2N10O12S3 and a molecular weight of 1832.07 g/mol. Its IUPAC name is 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid
PubChem CID159428352
Molecular FormulaC107H80F2N10O12S3
Molecular Weight1832.07 g/mol
Exact Mass1830.51
IUPAC Name2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid
SMILESCC(C)(Oc1ccc2cncc(-c3ccc(C#N)cc3)c2c1)C(=O)O.CC(C)(Sc1cc(F)c2cncc(-c3ccc(C#N)c4ccccc34)c2c1)C(=O)O.CC(C)(Sc1ccc2cncc(-c3ccc(C#N)cc3F)c2c1)C(=O)O.CC(C)(Sc1ccc2cncc(-c3cccc4c(C#N)cccc34)c2c1)C(=O)O.CC(Oc1ccc2cncc(-c3ccc(C#N)cc3)c2c1)C(=O)O
InChIInChI=1S/C24H17FN2O2S.C24H18N2O2S.C20H15FN2O2S.C20H16N2O3.C19H14N2O3/c1-24(2,23(28)29)30-15-9-19-20(12-27-13-21(19)22(25)10-15)18-8-7-14(11-26)16-5-3-4-6-17(16)18;1-24(2,23(27)28)29-17-10-9-16-13-26-14-22(21(16)11-17)20-8-4-6-18-15(12-25)5-3-7-19(18)20;1-20(2,19(24)25)26-14-5-4-13-10-23-11-17(16(13)8-14)15-6-3-12(9-22)7-18(15)21;1-20(2,19(23)24)25-16-8-7-15-11-22-12-18(17(15)9-16)14-5-3-13(10-21)4-6-14;1-12(19(22)23)24-16-7-6-15-10-21-11-18(17(15)8-16)14-4-2-13(9-20)3-5-14/h3-10,12-13H,1-2H3,(H,28,29);3-11,13-14H,1-2H3,(H,27,28);3-8,10-11H,1-2H3,(H,24,25);3-9,11-12H,1-2H3,(H,23,24);2-8,10-12H,1H3,(H,22,23)
InChIKeyLQQXKBTXXCGDNS-UHFFFAOYSA-N
XLogP24.41
TPSA388.36 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001832.07
LogP ≤ 524.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid?
The IUPAC name of 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid (CID 159428352) is 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid.
What is the SMILES notation for 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid?
The canonical SMILES for 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid is CC(C)(Oc1ccc2cncc(-c3ccc(C#N)cc3)c2c1)C(=O)O.CC(C)(Sc1cc(F)c2cncc(-c3ccc(C#N)c4ccccc34)c2c1)C(=O)O.CC(C)(Sc1ccc2cncc(-c3ccc(C#N)cc3F)c2c1)C(=O)O.CC(C)(Sc1ccc2cncc(-c3cccc4c(C#N)cccc34)c2c1)C(=O)O.CC(Oc1ccc2cncc(-c3ccc(C#N)cc3)c2c1)C(=O)O.
What is the InChIKey of 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid?
The InChIKey is LQQXKBTXXCGDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O2S.C24H18N2O2S.C20H15FN2O2S.C20H16N2O3.C19H14N2O3/c1-24(2,23(28)29)30-15-9-19-20(12-27-13-21(19)22(25)10-15)18-8-7-14(11-26)16-5-3-4-6-17(16)18;1-24(2,23(27)28)29-17-10-9-16-13-26-14-22(21(16)11-17)20-8-4-6-18-15(12-25)5-3-7-19(18)20;1-20(2,19(24)25)26-14-5-4-13-10-23-11-17(16(13)8-14)15-6-3-12(9-22)7-18(15)21;1-20(2,19(23)24)25-16-8-7-15-11-22-12-18(17(15)9-16)14-5-3-13(10-21)4-6-14;1-12(19(22)23)24-16-7-6-15-10-21-11-18(17(15)8-16)14-4-2-13(9-20)3-5-14/h3-10,12-13H,1-2H3,(H,28,29);3-11,13-14H,1-2H3,(H,27,28);3-8,10-11H,1-2H3,(H,24,25);3-9,11-12H,1-2H3,(H,23,24);2-8,10-12H,1H3,(H,22,23).
What are the key properties of 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid?
2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid has a molecular weight of 1832.07 g/mol, XLogP of 24.41, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxy-2-methylpropanoic acid;2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid is sourced from PubChem (CID 159428352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).