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

C23H18F4N4O4 — CID 166526611

IUPAC2-(difluoromethyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-methoxy-N-methylindazole-5-carboxamide
SMILESCOc1c2cc(C(=O)N(C)C3COCc4[nH]c(=O)c5cc(F)c(F)cc5c43)ccc2nn1C(F)F
InChIInChI=1S/C23H18F4N4O4/c1-30(21(33)10-3-4-16-13(5-10)22(34-2)31(29-16)23(26)27)18-9-35-8-17-19(18)11-6-14(24)15(25)7-12(11)20(32)28-17/h3-7,18,23H,8-9H2,1-2H3,(H,28,32)
InChIKeyYTNBNVBALPNBKA-UHFFFAOYSA-N
MW490.41 g/mol
LogP3.90
Rot. Bonds4

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

2-(difluoromethyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-methoxy-N-methylindazole-5-carboxamide (PubChem CID 166526611) has the molecular formula C23H18F4N4O4 and a molecular weight of 490.41 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-methoxy-N-methylindazole-5-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-methoxy-N-methylindazole-5-carboxamide
PubChem CID166526611
Molecular FormulaC23H18F4N4O4
Molecular Weight490.41 g/mol
Exact Mass490.13
IUPAC Name2-(difluoromethyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-methoxy-N-methylindazole-5-carboxamide
SMILESCOc1c2cc(C(=O)N(C)C3COCc4[nH]c(=O)c5cc(F)c(F)cc5c43)ccc2nn1C(F)F
InChIInChI=1S/C23H18F4N4O4/c1-30(21(33)10-3-4-16-13(5-10)22(34-2)31(29-16)23(26)27)18-9-35-8-17-19(18)11-6-14(24)15(25)7-12(11)20(32)28-17/h3-7,18,23H,8-9H2,1-2H3,(H,28,32)
InChIKeyYTNBNVBALPNBKA-UHFFFAOYSA-N
XLogP3.90
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-methoxy-N-methylindazole-5-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-methoxy-N-methylindazole-5-carboxamide (CID 166526611) is 2-(difluoromethyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-methoxy-N-methylindazole-5-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-methoxy-N-methylindazole-5-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-methoxy-N-methylindazole-5-carboxamide is COc1c2cc(C(=O)N(C)C3COCc4[nH]c(=O)c5cc(F)c(F)cc5c43)ccc2nn1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-methoxy-N-methylindazole-5-carboxamide?
The InChIKey is YTNBNVBALPNBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O4/c1-30(21(33)10-3-4-16-13(5-10)22(34-2)31(29-16)23(26)27)18-9-35-8-17-19(18)11-6-14(24)15(25)7-12(11)20(32)28-17/h3-7,18,23H,8-9H2,1-2H3,(H,28,32).
What are the key properties of 2-(difluoromethyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-methoxy-N-methylindazole-5-carboxamide?
2-(difluoromethyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-methoxy-N-methylindazole-5-carboxamide has a molecular weight of 490.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-methoxy-N-methylindazole-5-carboxamide is sourced from PubChem (CID 166526611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).