6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one

C24H23F3N2O4 — CID 122620853

IUPAC6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one
SMILESCC(=O)C1CC=C(c2cc3c(cc2F)c(=O)n(C)n3Cc2cc(C)ccc2OC(F)F)CO1
InChIInChI=1S/C24H23F3N2O4/c1-13-4-6-22(33-24(26)27)16(8-13)11-29-20-10-17(15-5-7-21(14(2)30)32-12-15)19(25)9-18(20)23(31)28(29)3/h4-6,8-10,21,24H,7,11-12H2,1-3H3
InChIKeyTZKJZEPGZPKPRN-UHFFFAOYSA-N
MW460.45 g/mol
LogP4.20
Rot. Bonds6

About 6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one

6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one (PubChem CID 122620853) has the molecular formula C24H23F3N2O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is 6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one.

Molecular Properties

Compound Name6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one
PubChem CID122620853
Molecular FormulaC24H23F3N2O4
Molecular Weight460.45 g/mol
Exact Mass460.16
IUPAC Name6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one
SMILESCC(=O)C1CC=C(c2cc3c(cc2F)c(=O)n(C)n3Cc2cc(C)ccc2OC(F)F)CO1
InChIInChI=1S/C24H23F3N2O4/c1-13-4-6-22(33-24(26)27)16(8-13)11-29-20-10-17(15-5-7-21(14(2)30)32-12-15)19(25)9-18(20)23(31)28(29)3/h4-6,8-10,21,24H,7,11-12H2,1-3H3
InChIKeyTZKJZEPGZPKPRN-UHFFFAOYSA-N
XLogP4.20
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one?
The IUPAC name of 6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one (CID 122620853) is 6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one.
What is the SMILES notation for 6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one?
The canonical SMILES for 6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one is CC(=O)C1CC=C(c2cc3c(cc2F)c(=O)n(C)n3Cc2cc(C)ccc2OC(F)F)CO1.
What is the InChIKey of 6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one?
The InChIKey is TZKJZEPGZPKPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O4/c1-13-4-6-22(33-24(26)27)16(8-13)11-29-20-10-17(15-5-7-21(14(2)30)32-12-15)19(25)9-18(20)23(31)28(29)3/h4-6,8-10,21,24H,7,11-12H2,1-3H3.
What are the key properties of 6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one?
6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one has a molecular weight of 460.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-acetyl-3,6-dihydro-2H-pyran-5-yl)-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one is sourced from PubChem (CID 122620853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).