5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid

C25H27F2N3O4S — CID 126615247

IUPAC5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
SMILESCS(C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc(C#N)cc3CCN2C(=O)CCCC(=O)O)cc1F
InChIInChI=1S/C25H27F2N3O4S/c1-35(2,3)24-19(26)12-17(13-20(24)27)29-25(34)23-18-8-7-15(14-28)11-16(18)9-10-30(23)21(31)5-4-6-22(32)33/h7-8,11-13,23H,4-6,9-10H2,1-3H3,(H,29,34)(H,32,33)/t23-/m1/s1
InChIKeyVXHYUAHQLYWDHU-HSZRJFAPSA-N
MW503.57 g/mol
LogP4.21
Rot. Bonds7

About 5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid

5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (PubChem CID 126615247) has the molecular formula C25H27F2N3O4S and a molecular weight of 503.57 g/mol. Its IUPAC name is 5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
PubChem CID126615247
Molecular FormulaC25H27F2N3O4S
Molecular Weight503.57 g/mol
Exact Mass503.17
IUPAC Name5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
SMILESCS(C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc(C#N)cc3CCN2C(=O)CCCC(=O)O)cc1F
InChIInChI=1S/C25H27F2N3O4S/c1-35(2,3)24-19(26)12-17(13-20(24)27)29-25(34)23-18-8-7-15(14-28)11-16(18)9-10-30(23)21(31)5-4-6-22(32)33/h7-8,11-13,23H,4-6,9-10H2,1-3H3,(H,29,34)(H,32,33)/t23-/m1/s1
InChIKeyVXHYUAHQLYWDHU-HSZRJFAPSA-N
XLogP4.21
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid with MolForge

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Related Compounds

(1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 151573594
5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 126615058
4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid
CID 126615187
5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 140774021
5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid
CID 126615152
5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 162545072
5-[(1R)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 140774188
N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774187
4-[6-(2,2-difluoroethoxy)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 162545075
2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
CID 129132913
N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774071
5-[(5R)-5-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid
CID 140774129

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (CID 126615247) is 5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is CS(C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc(C#N)cc3CCN2C(=O)CCCC(=O)O)cc1F.
What is the InChIKey of 5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The InChIKey is VXHYUAHQLYWDHU-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27F2N3O4S/c1-35(2,3)24-19(26)12-17(13-20(24)27)29-25(34)23-18-8-7-15(14-28)11-16(18)9-10-30(23)21(31)5-4-6-22(32)33/h7-8,11-13,23H,4-6,9-10H2,1-3H3,(H,29,34)(H,32,33)/t23-/m1/s1.
What are the key properties of 5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid has a molecular weight of 503.57 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 126615247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).