methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate

C25H28FN3O6S — CID 172556565

IUPACmethyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cncc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1
InChIInChI=1S/C25H28FN3O6S/c1-25(2,3)35-24(31)28(4)15-18-11-22(20-8-6-7-9-21(20)26)29(16-18)36(32,33)19-10-17(13-27-14-19)12-23(30)34-5/h6-11,13-14,16H,12,15H2,1-5H3
InChIKeyLHCCOIVELMMNGG-UHFFFAOYSA-N
MW517.58 g/mol
LogP4.01
Rot. Bonds7

About methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate

methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate (PubChem CID 172556565) has the molecular formula C25H28FN3O6S and a molecular weight of 517.58 g/mol. Its IUPAC name is methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate
PubChem CID172556565
Molecular FormulaC25H28FN3O6S
Molecular Weight517.58 g/mol
Exact Mass517.17
IUPAC Namemethyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cncc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1
InChIInChI=1S/C25H28FN3O6S/c1-25(2,3)35-24(31)28(4)15-18-11-22(20-8-6-7-9-21(20)26)29(16-18)36(32,33)19-10-17(13-27-14-19)12-23(30)34-5/h6-11,13-14,16H,12,15H2,1-5H3
InChIKeyLHCCOIVELMMNGG-UHFFFAOYSA-N
XLogP4.01
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate
CID 167310479
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 172556569
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 166463381
tert-butyl N-[[5-(2-fluorophenyl)-1-(3-hydroxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168587
tert-butyl N-[[1-[3-(ethoxymethyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 172556597
tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate
CID 166463350
tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66974416
tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate
CID 166463326
tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 171614487
tert-butyl N-methyl-N-[[5-(2-methyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamate
CID 66974621
5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid
CID 175421699
tert-butyl N-[(5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 69192836

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate (CID 172556565) is methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate is COC(=O)Cc1cncc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1.
What is the InChIKey of methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate?
The InChIKey is LHCCOIVELMMNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O6S/c1-25(2,3)35-24(31)28(4)15-18-11-22(20-8-6-7-9-21(20)26)29(16-18)36(32,33)19-10-17(13-27-14-19)12-23(30)34-5/h6-11,13-14,16H,12,15H2,1-5H3.
What are the key properties of methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate?
methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate has a molecular weight of 517.58 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate is sourced from PubChem (CID 172556565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).