methyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate

C18H13F3N2O5S — CID 164883843

IUPACmethyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cn(S(=O)(=O)c2cccnc2)c(-c2c(F)cc(F)cc2F)c1OC
InChIInChI=1S/C18H13F3N2O5S/c1-27-17-12(18(24)28-2)9-23(29(25,26)11-4-3-5-22-8-11)16(17)15-13(20)6-10(19)7-14(15)21/h3-9H,1-2H3
InChIKeyNGPFANGBDYTSLV-UHFFFAOYSA-N
MW426.37 g/mol
LogP3.00
Rot. Bonds5

About methyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate

methyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate (PubChem CID 164883843) has the molecular formula C18H13F3N2O5S and a molecular weight of 426.37 g/mol. Its IUPAC name is methyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate
PubChem CID164883843
Molecular FormulaC18H13F3N2O5S
Molecular Weight426.37 g/mol
Exact Mass426.05
IUPAC Namemethyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cn(S(=O)(=O)c2cccnc2)c(-c2c(F)cc(F)cc2F)c1OC
InChIInChI=1S/C18H13F3N2O5S/c1-27-17-12(18(24)28-2)9-23(29(25,26)11-4-3-5-22-8-11)16(17)15-13(20)6-10(19)7-14(15)21/h3-9H,1-2H3
InChIKeyNGPFANGBDYTSLV-UHFFFAOYSA-N
XLogP3.00
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate (CID 164883843) is methyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate is COC(=O)c1cn(S(=O)(=O)c2cccnc2)c(-c2c(F)cc(F)cc2F)c1OC.
What is the InChIKey of methyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate?
The InChIKey is NGPFANGBDYTSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O5S/c1-27-17-12(18(24)28-2)9-23(29(25,26)11-4-3-5-22-8-11)16(17)15-13(20)6-10(19)7-14(15)21/h3-9H,1-2H3.
What are the key properties of methyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate?
methyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate has a molecular weight of 426.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 164883843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).