(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide

C28H25F2N3O4S — CID 167575299

IUPAC(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide
SMILESCS(=O)(=O)c1cccc(C(=O)C[C@@H](Cc2ccc(F)c(F)c2)C(=O)NCc2ccc3c(N)nccc3c2)c1
InChIInChI=1S/C28H25F2N3O4S/c1-38(36,37)22-4-2-3-20(14-22)26(34)15-21(11-17-6-8-24(29)25(30)13-17)28(35)33-16-18-5-7-23-19(12-18)9-10-32-27(23)31/h2-10,12-14,21H,11,15-16H2,1H3,(H2,31,32)(H,33,35)/t21-/m1/s1
InChIKeyTVJDXJQFMMQJGU-OAQYLSRUSA-N
MW537.59 g/mol
LogP4.25
Rot. Bonds9

About (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide

(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide (PubChem CID 167575299) has the molecular formula C28H25F2N3O4S and a molecular weight of 537.59 g/mol. Its IUPAC name is (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide
PubChem CID167575299
Molecular FormulaC28H25F2N3O4S
Molecular Weight537.59 g/mol
Exact Mass537.15
IUPAC Name(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide
SMILESCS(=O)(=O)c1cccc(C(=O)C[C@@H](Cc2ccc(F)c(F)c2)C(=O)NCc2ccc3c(N)nccc3c2)c1
InChIInChI=1S/C28H25F2N3O4S/c1-38(36,37)22-4-2-3-20(14-22)26(34)15-21(11-17-6-8-24(29)25(30)13-17)28(35)33-16-18-5-7-23-19(12-18)9-10-32-27(23)31/h2-10,12-14,21H,11,15-16H2,1H3,(H2,31,32)(H,33,35)/t21-/m1/s1
InChIKeyTVJDXJQFMMQJGU-OAQYLSRUSA-N
XLogP4.25
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane
CID 167582278
(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane
CID 167618990
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide
CID 118665105
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide
CID 167662067
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide
CID 167544292
N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide
CID 167575752
6-(methylaminomethyl)isoquinolin-1-amine
CID 139340899
N-[(6-methoxynaphthalen-2-yl)methyl]-3-methylsulfonylbenzamide
CID 51317141
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
CID 167557135
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 165154235
2-(2,5-difluorophenyl)-1-(3-methylsulfonylphenyl)ethanone
CID 114964032

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide?
The IUPAC name of (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide (CID 167575299) is (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide.
What is the SMILES notation for (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide?
The canonical SMILES for (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide is CS(=O)(=O)c1cccc(C(=O)C[C@@H](Cc2ccc(F)c(F)c2)C(=O)NCc2ccc3c(N)nccc3c2)c1.
What is the InChIKey of (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide?
The InChIKey is TVJDXJQFMMQJGU-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H25F2N3O4S/c1-38(36,37)22-4-2-3-20(14-22)26(34)15-21(11-17-6-8-24(29)25(30)13-17)28(35)33-16-18-5-7-23-19(12-18)9-10-32-27(23)31/h2-10,12-14,21H,11,15-16H2,1H3,(H2,31,32)(H,33,35)/t21-/m1/s1.
What are the key properties of (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide?
(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide has a molecular weight of 537.59 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide is sourced from PubChem (CID 167575299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).