tert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate

C25H28FN3O4S — CID 174568374

IUPACtert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccc(F)cc2)n(S(=O)(=O)CC=Cc2cccnc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H28FN3O4S/c1-25(2,3)33-24(30)28(4)17-20-15-23(21-9-11-22(26)12-10-21)29(18-20)34(31,32)14-6-8-19-7-5-13-27-16-19/h5-13,15-16,18H,14,17H2,1-4H3
InChIKeyZPUHVWPBUCHSQH-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.95
Rot. Bonds7

About tert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 174568374) has the molecular formula C25H28FN3O4S and a molecular weight of 485.58 g/mol. Its IUPAC name is tert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID174568374
Molecular FormulaC25H28FN3O4S
Molecular Weight485.58 g/mol
Exact Mass485.18
IUPAC Nametert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccc(F)cc2)n(S(=O)(=O)CC=Cc2cccnc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H28FN3O4S/c1-25(2,3)33-24(30)28(4)17-20-15-23(21-9-11-22(26)12-10-21)29(18-20)34(31,32)14-6-8-19-7-5-13-27-16-19/h5-13,15-16,18H,14,17H2,1-4H3
InChIKeyZPUHVWPBUCHSQH-UHFFFAOYSA-N
XLogP4.95
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66974416
1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
CID 174553607
tert-butyl N-methyl-N-[[5-(2-methyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamate
CID 66974621
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 N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 86631005
1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
CID 174553727
tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 67397624
5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrole-3-carbaldehyde
CID 174568427
2-tert-butyl-3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylpyrrol-1-yl]sulfonylbenzoic acid
CID 172739232
tert-butyl N-[[5-(2-fluorophenyl)-1-(3-hydroxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168587
tert-butyl N-methyl-N-[(E)-5-pyridin-3-ylpent-4-en-2-yl]carbamate
CID 22144483
tert-butyl N-methyl-N-(5-pyridin-3-ylpent-4-en-2-yl)carbamate
CID 54198020

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate (CID 174568374) is tert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2ccc(F)cc2)n(S(=O)(=O)CC=Cc2cccnc2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is ZPUHVWPBUCHSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4S/c1-25(2,3)33-24(30)28(4)17-20-15-23(21-9-11-22(26)12-10-21)29(18-20)34(31,32)14-6-8-19-7-5-13-27-16-19/h5-13,15-16,18H,14,17H2,1-4H3.
What are the key properties of tert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 485.58 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 174568374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).