methyl 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate

C25H27F3N2O11S — CID 118879083

IUPACmethyl 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate
SMILESCOCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(OC)cc1-c1ccc(C(=O)NCC2CC2)nc1C(=O)OC
InChIInChI=1S/C25H27F3N2O11S/c1-36-8-9-39-13-40-23(32)17-11-20(41-42(34,35)25(26,27)28)19(37-2)10-16(17)15-6-7-18(30-21(15)24(33)38-3)22(31)29-12-14-4-5-14/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3,(H,29,31)
InChIKeyGLAVJHIOKWOGJD-UHFFFAOYSA-N
MW620.55 g/mol
LogP2.69
Rot. Bonds14

About methyl 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate

methyl 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate (PubChem CID 118879083) has the molecular formula C25H27F3N2O11S and a molecular weight of 620.55 g/mol. Its IUPAC name is methyl 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate
PubChem CID118879083
Molecular FormulaC25H27F3N2O11S
Molecular Weight620.55 g/mol
Exact Mass620.13
IUPAC Namemethyl 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate
SMILESCOCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(OC)cc1-c1ccc(C(=O)NCC2CC2)nc1C(=O)OC
InChIInChI=1S/C25H27F3N2O11S/c1-36-8-9-39-13-40-23(32)17-11-20(41-42(34,35)25(26,27)28)19(37-2)10-16(17)15-6-7-18(30-21(15)24(33)38-3)22(31)29-12-14-4-5-14/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3,(H,29,31)
InChIKeyGLAVJHIOKWOGJD-UHFFFAOYSA-N
XLogP2.69
TPSA165.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.55
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate (CID 118879083) is methyl 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate is COCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(OC)cc1-c1ccc(C(=O)NCC2CC2)nc1C(=O)OC.
What is the InChIKey of methyl 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?
The InChIKey is GLAVJHIOKWOGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O11S/c1-36-8-9-39-13-40-23(32)17-11-20(41-42(34,35)25(26,27)28)19(37-2)10-16(17)15-6-7-18(30-21(15)24(33)38-3)22(31)29-12-14-4-5-14/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3,(H,29,31).
What are the key properties of methyl 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?
methyl 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate has a molecular weight of 620.55 g/mol, XLogP of 2.69, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 118879083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).