tert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate

C22H23BrFN3O3S — CID 167310463

IUPACtert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccccc2F)n(S(=O)c2cncc(Br)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H23BrFN3O3S/c1-22(2,3)30-21(28)26(4)13-15-9-20(18-7-5-6-8-19(18)24)27(14-15)31(29)17-10-16(23)11-25-12-17/h5-12,14H,13H2,1-4H3
InChIKeyWTRGLTABTGAABV-UHFFFAOYSA-N
MW508.41 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 167310463) has the molecular formula C22H23BrFN3O3S and a molecular weight of 508.41 g/mol. Its IUPAC name is tert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID167310463
Molecular FormulaC22H23BrFN3O3S
Molecular Weight508.41 g/mol
Exact Mass507.06
IUPAC Nametert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccccc2F)n(S(=O)c2cncc(Br)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H23BrFN3O3S/c1-22(2,3)30-21(28)26(4)13-15-9-20(18-7-5-6-8-19(18)24)27(14-15)31(29)17-10-16(23)11-25-12-17/h5-12,14H,13H2,1-4H3
InChIKeyWTRGLTABTGAABV-UHFFFAOYSA-N
XLogP5.39
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.41
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid
CID 144626954
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfinylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 144626972
methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate
CID 172556565
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-[[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-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
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-(ethoxymethyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 172556597
1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine
CID 149059387
tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate
CID 166463350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate (CID 167310463) is tert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2ccccc2F)n(S(=O)c2cncc(Br)c2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is WTRGLTABTGAABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O3S/c1-22(2,3)30-21(28)26(4)13-15-9-20(18-7-5-6-8-19(18)24)27(14-15)31(29)17-10-16(23)11-25-12-17/h5-12,14H,13H2,1-4H3.
What are the key properties of tert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 508.41 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 167310463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).