1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide

C22H16F4N4O3 — CID 166526259

IUPAC1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide
SMILESCN(C(=O)c1ccc2c(cnn2C(F)F)c1)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H16F4N4O3/c1-29(21(32)10-2-3-17-11(4-10)7-27-30(17)22(25)26)18-9-33-8-16-19(18)12-5-14(23)15(24)6-13(12)20(31)28-16/h2-7,18,22H,8-9H2,1H3,(H,28,31)/t18-/m0/s1
InChIKeyLZGHYHCBWWIDIQ-SFHVURJKSA-N
MW460.39 g/mol
LogP3.89
Rot. Bonds3

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

1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide (PubChem CID 166526259) has the molecular formula C22H16F4N4O3 and a molecular weight of 460.39 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide
PubChem CID166526259
Molecular FormulaC22H16F4N4O3
Molecular Weight460.39 g/mol
Exact Mass460.12
IUPAC Name1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide
SMILESCN(C(=O)c1ccc2c(cnn2C(F)F)c1)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H16F4N4O3/c1-29(21(32)10-2-3-17-11(4-10)7-27-30(17)22(25)26)18-9-33-8-16-19(18)12-5-14(23)15(24)6-13(12)20(31)28-16/h2-7,18,22H,8-9H2,1H3,(H,28,31)/t18-/m0/s1
InChIKeyLZGHYHCBWWIDIQ-SFHVURJKSA-N
XLogP3.89
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide?
The IUPAC name of 1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide (CID 166526259) is 1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide?
The canonical SMILES for 1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide is CN(C(=O)c1ccc2c(cnn2C(F)F)c1)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of 1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide?
The InChIKey is LZGHYHCBWWIDIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H16F4N4O3/c1-29(21(32)10-2-3-17-11(4-10)7-27-30(17)22(25)26)18-9-33-8-16-19(18)12-5-14(23)15(24)6-13(12)20(31)28-16/h2-7,18,22H,8-9H2,1H3,(H,28,31)/t18-/m0/s1.
What are the key properties of 1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide?
1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide has a molecular weight of 460.39 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide is sourced from PubChem (CID 166526259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).