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

C25H27F3N2O4 — CID 122620348

IUPAC1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one
SMILESCc1ccc(OC(F)F)c(Cn2c3cc(C4=CCC(C(C)(C)O)OC4)c(F)cc3c(=O)n2C)c1
InChIInChI=1S/C25H27F3N2O4/c1-14-5-7-21(34-24(27)28)16(9-14)12-30-20-11-17(19(26)10-18(20)23(31)29(30)4)15-6-8-22(33-13-15)25(2,3)32/h5-7,9-11,22,24,32H,8,12-13H2,1-4H3
InChIKeyCSGJBOPCGGMMQG-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.38
Rot. Bonds6

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

1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one (PubChem CID 122620348) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one
PubChem CID122620348
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one
SMILESCc1ccc(OC(F)F)c(Cn2c3cc(C4=CCC(C(C)(C)O)OC4)c(F)cc3c(=O)n2C)c1
InChIInChI=1S/C25H27F3N2O4/c1-14-5-7-21(34-24(27)28)16(9-14)12-30-20-11-17(19(26)10-18(20)23(31)29(30)4)15-6-8-22(33-13-15)25(2,3)32/h5-7,9-11,22,24,32H,8,12-13H2,1-4H3
InChIKeyCSGJBOPCGGMMQG-UHFFFAOYSA-N
XLogP4.38
TPSA65.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one (CID 122620348) is 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one is Cc1ccc(OC(F)F)c(Cn2c3cc(C4=CCC(C(C)(C)O)OC4)c(F)cc3c(=O)n2C)c1.
What is the InChIKey of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one?
The InChIKey is CSGJBOPCGGMMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c1-14-5-7-21(34-24(27)28)16(9-14)12-30-20-11-17(19(26)10-18(20)23(31)29(30)4)15-6-8-22(33-13-15)25(2,3)32/h5-7,9-11,22,24,32H,8,12-13H2,1-4H3.
What are the key properties of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one?
1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one has a molecular weight of 476.50 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 122620348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).