methyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate

C24H23F3N6O4 — CID 171098147

IUPACmethyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(OC2CN3c4cc(-c5cccc(F)c5OC)nnc4NCC3(C(F)F)C2)c(C)n1
InChIInChI=1S/C24H23F3N6O4/c1-12-21(28-9-17(30-12)22(34)36-3)37-13-8-24(23(26)27)11-29-20-18(33(24)10-13)7-16(31-32-20)14-5-4-6-15(25)19(14)35-2/h4-7,9,13,23H,8,10-11H2,1-3H3,(H,29,32)
InChIKeyBMMLMQCJIXGTNF-UHFFFAOYSA-N
MW516.48 g/mol
LogP3.26
Rot. Bonds6

About methyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate

methyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate (PubChem CID 171098147) has the molecular formula C24H23F3N6O4 and a molecular weight of 516.48 g/mol. Its IUPAC name is methyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate
PubChem CID171098147
Molecular FormulaC24H23F3N6O4
Molecular Weight516.48 g/mol
Exact Mass516.17
IUPAC Namemethyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(OC2CN3c4cc(-c5cccc(F)c5OC)nnc4NCC3(C(F)F)C2)c(C)n1
InChIInChI=1S/C24H23F3N6O4/c1-12-21(28-9-17(30-12)22(34)36-3)37-13-8-24(23(26)27)11-29-20-18(33(24)10-13)7-16(31-32-20)14-5-4-6-15(25)19(14)35-2/h4-7,9,13,23H,8,10-11H2,1-3H3,(H,29,32)
InChIKeyBMMLMQCJIXGTNF-UHFFFAOYSA-N
XLogP3.26
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate?
The IUPAC name of methyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate (CID 171098147) is methyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate is COC(=O)c1cnc(OC2CN3c4cc(-c5cccc(F)c5OC)nnc4NCC3(C(F)F)C2)c(C)n1.
What is the InChIKey of methyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate?
The InChIKey is BMMLMQCJIXGTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O4/c1-12-21(28-9-17(30-12)22(34)36-3)37-13-8-24(23(26)27)11-29-20-18(33(24)10-13)7-16(31-32-20)14-5-4-6-15(25)19(14)35-2/h4-7,9,13,23H,8,10-11H2,1-3H3,(H,29,32).
What are the key properties of methyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate?
methyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate has a molecular weight of 516.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carboxylate is sourced from PubChem (CID 171098147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).