methyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate

C19H15F3N2O6S — CID 164883831

IUPACmethyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cn(S(=O)(=O)c2ccc(OC)nc2)c(-c2c(F)cc(F)cc2F)c1OC
InChIInChI=1S/C19H15F3N2O6S/c1-28-15-5-4-11(8-23-15)31(26,27)24-9-12(19(25)30-3)18(29-2)17(24)16-13(21)6-10(20)7-14(16)22/h4-9H,1-3H3
InChIKeyWTSMRJYBGHPLRB-UHFFFAOYSA-N
MW456.40 g/mol
LogP3.01
Rot. Bonds6

About methyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate

methyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate (PubChem CID 164883831) has the molecular formula C19H15F3N2O6S and a molecular weight of 456.40 g/mol. Its IUPAC name is methyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate
PubChem CID164883831
Molecular FormulaC19H15F3N2O6S
Molecular Weight456.40 g/mol
Exact Mass456.06
IUPAC Namemethyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cn(S(=O)(=O)c2ccc(OC)nc2)c(-c2c(F)cc(F)cc2F)c1OC
InChIInChI=1S/C19H15F3N2O6S/c1-28-15-5-4-11(8-23-15)31(26,27)24-9-12(19(25)30-3)18(29-2)17(24)16-13(21)6-10(20)7-14(16)22/h4-9H,1-3H3
InChIKeyWTSMRJYBGHPLRB-UHFFFAOYSA-N
XLogP3.01
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate (CID 164883831) is methyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate is COC(=O)c1cn(S(=O)(=O)c2ccc(OC)nc2)c(-c2c(F)cc(F)cc2F)c1OC.
What is the InChIKey of methyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate?
The InChIKey is WTSMRJYBGHPLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O6S/c1-28-15-5-4-11(8-23-15)31(26,27)24-9-12(19(25)30-3)18(29-2)17(24)16-13(21)6-10(20)7-14(16)22/h4-9H,1-3H3.
What are the key properties of methyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate?
methyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate has a molecular weight of 456.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 164883831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).