ethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate

C27H30F2N2O4S — CID 58310951

IUPACethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCCC2)c(-c2ccc(F)cc2F)c1C
InChIInChI=1S/C27H30F2N2O4S/c1-4-35-26(32)17-31-18(2)23(27(19(31)3)22-12-11-21(28)16-24(22)29)15-20-9-5-6-10-25(20)36(33,34)30-13-7-8-14-30/h5-6,9-12,16H,4,7-8,13-15,17H2,1-3H3
InChIKeyYSKJBLCDUFIABI-UHFFFAOYSA-N
MW516.61 g/mol
LogP4.99
Rot. Bonds8

About ethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate

ethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate (PubChem CID 58310951) has the molecular formula C27H30F2N2O4S and a molecular weight of 516.61 g/mol. Its IUPAC name is ethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate
PubChem CID58310951
Molecular FormulaC27H30F2N2O4S
Molecular Weight516.61 g/mol
Exact Mass516.19
IUPAC Nameethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCCC2)c(-c2ccc(F)cc2F)c1C
InChIInChI=1S/C27H30F2N2O4S/c1-4-35-26(32)17-31-18(2)23(27(19(31)3)22-12-11-21(28)16-24(22)29)15-20-9-5-6-10-25(20)36(33,34)30-13-7-8-14-30/h5-6,9-12,16H,4,7-8,13-15,17H2,1-3H3
InChIKeyYSKJBLCDUFIABI-UHFFFAOYSA-N
XLogP4.99
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate (CID 58310951) is ethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCCC2)c(-c2ccc(F)cc2F)c1C.
What is the InChIKey of ethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate?
The InChIKey is YSKJBLCDUFIABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O4S/c1-4-35-26(32)17-31-18(2)23(27(19(31)3)22-12-11-21(28)16-24(22)29)15-20-9-5-6-10-25(20)36(33,34)30-13-7-8-14-30/h5-6,9-12,16H,4,7-8,13-15,17H2,1-3H3.
What are the key properties of ethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate?
ethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate has a molecular weight of 516.61 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate is sourced from PubChem (CID 58310951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).