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

C22H15F5N4O3 — CID 166526968

IUPACN-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCN(C(=O)c1cc2cc(C(F)(F)F)ncc2[nH]1)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H15F5N4O3/c1-31(21(33)14-2-9-3-18(22(25,26)27)28-6-15(9)29-14)17-8-34-7-16-19(17)10-4-12(23)13(24)5-11(10)20(32)30-16/h2-6,17,29H,7-8H2,1H3,(H,30,32)
InChIKeyKUNCSJLWFKFVPL-UHFFFAOYSA-N
MW478.38 g/mol
LogP4.04
Rot. Bonds2

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

N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 166526968) has the molecular formula C22H15F5N4O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID166526968
Molecular FormulaC22H15F5N4O3
Molecular Weight478.38 g/mol
Exact Mass478.11
IUPAC NameN-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCN(C(=O)c1cc2cc(C(F)(F)F)ncc2[nH]1)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H15F5N4O3/c1-31(21(33)14-2-9-3-18(22(25,26)27)28-6-15(9)29-14)17-8-34-7-16-19(17)10-4-12(23)13(24)5-11(10)20(32)30-16/h2-6,17,29H,7-8H2,1H3,(H,30,32)
InChIKeyKUNCSJLWFKFVPL-UHFFFAOYSA-N
XLogP4.04
TPSA91.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 166526968) is N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CN(C(=O)c1cc2cc(C(F)(F)F)ncc2[nH]1)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is KUNCSJLWFKFVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O3/c1-31(21(33)14-2-9-3-18(22(25,26)27)28-6-15(9)29-14)17-8-34-7-16-19(17)10-4-12(23)13(24)5-11(10)20(32)30-16/h2-6,17,29H,7-8H2,1H3,(H,30,32).
What are the key properties of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 478.38 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 166526968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).