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

C24H25F3N2O4 — CID 122620404

IUPAC1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(1-hydroxyethyl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one
SMILESCc1ccc(OC(F)F)c(Cn2c3cc(C4=CCC(C(C)O)OC4)c(F)cc3c(=O)n2C)c1
InChIInChI=1S/C24H25F3N2O4/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/h4-6,8-10,14,21,24,30H,7,11-12H2,1-3H3
InChIKeyOULLUCIGIVSEJB-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.99
Rot. Bonds6

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

1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(1-hydroxyethyl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one (PubChem CID 122620404) has the molecular formula C24H25F3N2O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(1-hydroxyethyl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(1-hydroxyethyl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one
PubChem CID122620404
Molecular FormulaC24H25F3N2O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(1-hydroxyethyl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one
SMILESCc1ccc(OC(F)F)c(Cn2c3cc(C4=CCC(C(C)O)OC4)c(F)cc3c(=O)n2C)c1
InChIInChI=1S/C24H25F3N2O4/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/h4-6,8-10,14,21,24,30H,7,11-12H2,1-3H3
InChIKeyOULLUCIGIVSEJB-UHFFFAOYSA-N
XLogP3.99
TPSA65.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(1-hydroxyethyl)-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-(1-hydroxyethyl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one (CID 122620404) is 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one is Cc1ccc(OC(F)F)c(Cn2c3cc(C4=CCC(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-(1-hydroxyethyl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one?
The InChIKey is OULLUCIGIVSEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O4/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/h4-6,8-10,14,21,24,30H,7,11-12H2,1-3H3.
What are the key properties of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(1-hydroxyethyl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one?
1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(1-hydroxyethyl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one has a molecular weight of 462.47 g/mol, XLogP of 3.99, 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-(1-hydroxyethyl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 122620404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).