N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide

C20H14F5N3O4 — CID 166526449

IUPACN-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide
SMILESCN(C(=O)c1ccc(C(F)(F)F)c(=O)[nH]1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C20H14F5N3O4/c1-28(19(31)13-3-2-10(18(30)26-13)20(23,24)25)15-7-32-6-14-16(15)8-4-11(21)12(22)5-9(8)17(29)27-14/h2-5,15H,6-7H2,1H3,(H,26,30)(H,27,29)/t15-/m1/s1
InChIKeyYLZWWEGIDNOELR-OAHLLOKOSA-N
MW455.34 g/mol
LogP2.86
Rot. Bonds2

About N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide

N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide (PubChem CID 166526449) has the molecular formula C20H14F5N3O4 and a molecular weight of 455.34 g/mol. Its IUPAC name is N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide
PubChem CID166526449
Molecular FormulaC20H14F5N3O4
Molecular Weight455.34 g/mol
Exact Mass455.09
IUPAC NameN-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide
SMILESCN(C(=O)c1ccc(C(F)(F)F)c(=O)[nH]1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C20H14F5N3O4/c1-28(19(31)13-3-2-10(18(30)26-13)20(23,24)25)15-7-32-6-14-16(15)8-4-11(21)12(22)5-9(8)17(29)27-14/h2-5,15H,6-7H2,1H3,(H,26,30)(H,27,29)/t15-/m1/s1
InChIKeyYLZWWEGIDNOELR-OAHLLOKOSA-N
XLogP2.86
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide?
The IUPAC name of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide (CID 166526449) is N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide?
The canonical SMILES for N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide is CN(C(=O)c1ccc(C(F)(F)F)c(=O)[nH]1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide?
The InChIKey is YLZWWEGIDNOELR-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H14F5N3O4/c1-28(19(31)13-3-2-10(18(30)26-13)20(23,24)25)15-7-32-6-14-16(15)8-4-11(21)12(22)5-9(8)17(29)27-14/h2-5,15H,6-7H2,1H3,(H,26,30)(H,27,29)/t15-/m1/s1.
What are the key properties of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide?
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide has a molecular weight of 455.34 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide is sourced from PubChem (CID 166526449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).