(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane

C26H28F2N6O2 — CID 167618990

IUPAC(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane
SMILESC.Nc1nccc2cc(CNC(=O)[C@@H](CC(=O)CCn3cncn3)Cc3ccc(F)c(F)c3)ccc12
InChIInChI=1S/C25H24F2N6O2.CH4/c26-22-4-2-16(11-23(22)27)9-19(12-20(34)6-8-33-15-29-14-32-33)25(35)31-13-17-1-3-21-18(10-17)5-7-30-24(21)28;/h1-5,7,10-11,14-15,19H,6,8-9,12-13H2,(H2,28,30)(H,31,35);1H4/t19-;/m1./s1
InChIKeyMDYCBSBSXKDRDP-FSRHSHDFSA-N
MW494.55 g/mol
LogP3.85
Rot. Bonds10

About (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane

(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane (PubChem CID 167618990) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane.

Molecular Properties

Compound Name(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane
PubChem CID167618990
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane
SMILESC.Nc1nccc2cc(CNC(=O)[C@@H](CC(=O)CCn3cncn3)Cc3ccc(F)c(F)c3)ccc12
InChIInChI=1S/C25H24F2N6O2.CH4/c26-22-4-2-16(11-23(22)27)9-19(12-20(34)6-8-33-15-29-14-32-33)25(35)31-13-17-1-3-21-18(10-17)5-7-30-24(21)28;/h1-5,7,10-11,14-15,19H,6,8-9,12-13H2,(H2,28,30)(H,31,35);1H4/t19-;/m1./s1
InChIKeyMDYCBSBSXKDRDP-FSRHSHDFSA-N
XLogP3.85
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-methylsulfonylphenyl)-4-oxobutanamide
CID 167575299
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide
CID 167544292
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide
CID 167662067
(2S)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propanamide;methane
CID 167666402
N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 47161044
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
CID 167557135
N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide;hydrochloride
CID 140710996
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-(2,2-dimethylpyrrolidin-1-yl)acetamide;methane
CID 167566366
bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride
CID 162055214
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide;methane
CID 167625928
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 165154235

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane?
The IUPAC name of (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) is (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane.
What is the SMILES notation for (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane?
The canonical SMILES for (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane is C.Nc1nccc2cc(CNC(=O)[C@@H](CC(=O)CCn3cncn3)Cc3ccc(F)c(F)c3)ccc12.
What is the InChIKey of (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane?
The InChIKey is MDYCBSBSXKDRDP-FSRHSHDFSA-N. The full InChI is InChI=1S/C25H24F2N6O2.CH4/c26-22-4-2-16(11-23(22)27)9-19(12-20(34)6-8-33-15-29-14-32-33)25(35)31-13-17-1-3-21-18(10-17)5-7-30-24(21)28;/h1-5,7,10-11,14-15,19H,6,8-9,12-13H2,(H2,28,30)(H,31,35);1H4/t19-;/m1./s1.
What are the key properties of (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane?
(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane has a molecular weight of 494.55 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane is sourced from PubChem (CID 167618990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).