methyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate

C25H23F2N5O5 — CID 122634380

IUPACmethyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(OC(F)F)c(-n2c3cc(-c4cnc(N5CCOCC5)nc4)ccc3c(=O)n2C)c1
InChIInChI=1S/C25H23F2N5O5/c1-30-22(33)18-5-3-15(17-13-28-25(29-14-17)31-7-9-36-10-8-31)11-19(18)32(30)20-12-16(23(34)35-2)4-6-21(20)37-24(26)27/h3-6,11-14,24H,7-10H2,1-2H3
InChIKeyDNAUWMFHSIPFQC-UHFFFAOYSA-N
MW511.49 g/mol
LogP3.01
Rot. Bonds6

About methyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate

methyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate (PubChem CID 122634380) has the molecular formula C25H23F2N5O5 and a molecular weight of 511.49 g/mol. Its IUPAC name is methyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate
PubChem CID122634380
Molecular FormulaC25H23F2N5O5
Molecular Weight511.49 g/mol
Exact Mass511.17
IUPAC Namemethyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(OC(F)F)c(-n2c3cc(-c4cnc(N5CCOCC5)nc4)ccc3c(=O)n2C)c1
InChIInChI=1S/C25H23F2N5O5/c1-30-22(33)18-5-3-15(17-13-28-25(29-14-17)31-7-9-36-10-8-31)11-19(18)32(30)20-12-16(23(34)35-2)4-6-21(20)37-24(26)27/h3-6,11-14,24H,7-10H2,1-2H3
InChIKeyDNAUWMFHSIPFQC-UHFFFAOYSA-N
XLogP3.01
TPSA100.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate with MolForge

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Related Compounds

1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one
CID 122620846
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one
CID 122629452
1-benzyl-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one
CID 122620864
methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 122620418
methyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 122620416
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one
CID 122621921
1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-(oxetane-2-carbonyl)piperazin-1-yl]pyrimidin-5-yl]indazol-3-one
CID 122620380
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122620386
methyl 4-chloro-3-morpholin-4-ylbenzoate
CID 7148400
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one
CID 134382298
8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
CID 122617233
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
CID 122620608

Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate?
The IUPAC name of methyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate (CID 122634380) is methyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate?
The canonical SMILES for methyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate is COC(=O)c1ccc(OC(F)F)c(-n2c3cc(-c4cnc(N5CCOCC5)nc4)ccc3c(=O)n2C)c1.
What is the InChIKey of methyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate?
The InChIKey is DNAUWMFHSIPFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O5/c1-30-22(33)18-5-3-15(17-13-28-25(29-14-17)31-7-9-36-10-8-31)11-19(18)32(30)20-12-16(23(34)35-2)4-6-21(20)37-24(26)27/h3-6,11-14,24H,7-10H2,1-2H3.
What are the key properties of methyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate?
methyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate has a molecular weight of 511.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate is sourced from PubChem (CID 122634380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).