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

C37H43BrFN7O8S2 — CID 69192836

IUPACtert-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
SMILESCN(Cc1cc(-c2ccncc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)OC(C)(C)C.CN(Cc1cc(Br)n(S(=O)(=O)c2cccnc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H23FN4O4S.C16H20BrN3O4S/c1-21(2,3)30-20(27)25(4)13-15-10-19(17-7-9-24-12-18(17)22)26(14-15)31(28,29)16-6-5-8-23-11-16;1-16(2,3)24-15(21)19(4)10-12-8-14(17)20(11-12)25(22,23)13-6-5-7-18-9-13/h5-12,14H,13H2,1-4H3;5-9,11H,10H2,1-4H3
InChIKeyQVQWQLVMTGBEKQ-UHFFFAOYSA-N
MW876.83 g/mol
LogP6.94
Rot. Bonds9

About 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

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 (PubChem CID 69192836) has the molecular formula C37H43BrFN7O8S2 and a molecular weight of 876.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID69192836
Molecular FormulaC37H43BrFN7O8S2
Molecular Weight876.83 g/mol
Exact Mass875.18
IUPAC Nametert-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
SMILESCN(Cc1cc(-c2ccncc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)OC(C)(C)C.CN(Cc1cc(Br)n(S(=O)(=O)c2cccnc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H23FN4O4S.C16H20BrN3O4S/c1-21(2,3)30-20(27)25(4)13-15-10-19(17-7-9-24-12-18(17)22)26(14-15)31(28,29)16-6-5-8-23-11-16;1-16(2,3)24-15(21)19(4)10-12-8-14(17)20(11-12)25(22,23)13-6-5-7-18-9-13/h5-12,14H,13H2,1-4H3;5-9,11H,10H2,1-4H3
InChIKeyQVQWQLVMTGBEKQ-UHFFFAOYSA-N
XLogP6.94
TPSA175.89 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.83
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1cc(-c2ccncc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)OC(C)(C)C.CN(Cc1cc(Br)n(S(=O)(=O)c2cccnc2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is QVQWQLVMTGBEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4S.C16H20BrN3O4S/c1-21(2,3)30-20(27)25(4)13-15-10-19(17-7-9-24-12-18(17)22)26(14-15)31(28,29)16-6-5-8-23-11-16;1-16(2,3)24-15(21)19(4)10-12-8-14(17)20(11-12)25(22,23)13-6-5-7-18-9-13/h5-12,14H,13H2,1-4H3;5-9,11H,10H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 876.83 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69192836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).