4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide

C23H17F4N3O3 — CID 166526623

IUPAC4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2c(C(F)F)cc(F)cc2[nH]1)C1COCc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C23H17F4N3O3/c1-30(23(32)17-7-13-14(21(26)27)5-11(25)6-16(13)28-17)19-9-33-8-18-20(19)12-3-2-10(24)4-15(12)22(31)29-18/h2-7,19,21,28H,8-9H2,1H3,(H,29,31)
InChIKeyMVEZVGFSLIRFSV-UHFFFAOYSA-N
MW459.40 g/mol
LogP4.57
Rot. Bonds3

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

4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide (PubChem CID 166526623) has the molecular formula C23H17F4N3O3 and a molecular weight of 459.40 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide
PubChem CID166526623
Molecular FormulaC23H17F4N3O3
Molecular Weight459.40 g/mol
Exact Mass459.12
IUPAC Name4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2c(C(F)F)cc(F)cc2[nH]1)C1COCc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C23H17F4N3O3/c1-30(23(32)17-7-13-14(21(26)27)5-11(25)6-16(13)28-17)19-9-33-8-18-20(19)12-3-2-10(24)4-15(12)22(31)29-18/h2-7,19,21,28H,8-9H2,1H3,(H,29,31)
InChIKeyMVEZVGFSLIRFSV-UHFFFAOYSA-N
XLogP4.57
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of 4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide (CID 166526623) is 4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide is CN(C(=O)c1cc2c(C(F)F)cc(F)cc2[nH]1)C1COCc2[nH]c(=O)c3cc(F)ccc3c21.
What is the InChIKey of 4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide?
The InChIKey is MVEZVGFSLIRFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O3/c1-30(23(32)17-7-13-14(21(26)27)5-11(25)6-16(13)28-17)19-9-33-8-18-20(19)12-3-2-10(24)4-15(12)22(31)29-18/h2-7,19,21,28H,8-9H2,1H3,(H,29,31).
What are the key properties of 4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide?
4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide has a molecular weight of 459.40 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 166526623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).