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

C22H14F5N3O3 — CID 166526250

IUPAC5,6-difluoro-N-methyl-N-[(1R)-4,8,9-trifluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2cc(F)c(F)cc2[nH]1)[C@H]1COC(F)c2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H14F5N3O3/c1-30(22(32)16-3-8-2-11(23)14(26)6-15(8)28-16)17-7-33-20(27)19-18(17)9-4-12(24)13(25)5-10(9)21(31)29-19/h2-6,17,20,28H,7H2,1H3,(H,29,31)/t17-,20?/m0/s1
InChIKeyJMQAWSZMXYZIAI-DIMJTDRSSA-N
MW463.36 g/mol
LogP4.38
Rot. Bonds2

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

5,6-difluoro-N-methyl-N-[(1R)-4,8,9-trifluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1H-indole-2-carboxamide (PubChem CID 166526250) has the molecular formula C22H14F5N3O3 and a molecular weight of 463.36 g/mol. Its IUPAC name is 5,6-difluoro-N-methyl-N-[(1R)-4,8,9-trifluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5,6-difluoro-N-methyl-N-[(1R)-4,8,9-trifluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1H-indole-2-carboxamide
PubChem CID166526250
Molecular FormulaC22H14F5N3O3
Molecular Weight463.36 g/mol
Exact Mass463.10
IUPAC Name5,6-difluoro-N-methyl-N-[(1R)-4,8,9-trifluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2cc(F)c(F)cc2[nH]1)[C@H]1COC(F)c2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H14F5N3O3/c1-30(22(32)16-3-8-2-11(23)14(26)6-15(8)28-16)17-7-33-20(27)19-18(17)9-4-12(24)13(25)5-10(9)21(31)29-19/h2-6,17,20,28H,7H2,1H3,(H,29,31)/t17-,20?/m0/s1
InChIKeyJMQAWSZMXYZIAI-DIMJTDRSSA-N
XLogP4.38
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-N-methyl-N-[(1R)-4,8,9-trifluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5,6-difluoro-N-methyl-N-[(1R)-4,8,9-trifluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1H-indole-2-carboxamide (CID 166526250) is 5,6-difluoro-N-methyl-N-[(1R)-4,8,9-trifluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5,6-difluoro-N-methyl-N-[(1R)-4,8,9-trifluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5,6-difluoro-N-methyl-N-[(1R)-4,8,9-trifluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1H-indole-2-carboxamide is CN(C(=O)c1cc2cc(F)c(F)cc2[nH]1)[C@H]1COC(F)c2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of 5,6-difluoro-N-methyl-N-[(1R)-4,8,9-trifluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1H-indole-2-carboxamide?
The InChIKey is JMQAWSZMXYZIAI-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H14F5N3O3/c1-30(22(32)16-3-8-2-11(23)14(26)6-15(8)28-16)17-7-33-20(27)19-18(17)9-4-12(24)13(25)5-10(9)21(31)29-19/h2-6,17,20,28H,7H2,1H3,(H,29,31)/t17-,20?/m0/s1.
What are the key properties of 5,6-difluoro-N-methyl-N-[(1R)-4,8,9-trifluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1H-indole-2-carboxamide?
5,6-difluoro-N-methyl-N-[(1R)-4,8,9-trifluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1H-indole-2-carboxamide has a molecular weight of 463.36 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-N-methyl-N-[(1R)-4,8,9-trifluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 166526250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).