1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine

C25H21F4N3O3S — CID 175421640

IUPAC1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(-c3cncc(OC(F)C(F)F)c3)c2)c1
InChIInChI=1S/C25H21F4N3O3S/c1-30-12-16-9-23(21-7-2-3-8-22(21)26)32(15-16)36(33,34)20-6-4-5-17(11-20)18-10-19(14-31-13-18)35-25(29)24(27)28/h2-11,13-15,24-25,30H,12H2,1H3
InChIKeyUDNZKXDLNWATOP-UHFFFAOYSA-N
MW519.52 g/mol
LogP5.25
Rot. Bonds9

About 1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine

1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 175421640) has the molecular formula C25H21F4N3O3S and a molecular weight of 519.52 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
PubChem CID175421640
Molecular FormulaC25H21F4N3O3S
Molecular Weight519.52 g/mol
Exact Mass519.12
IUPAC Name1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(-c3cncc(OC(F)C(F)F)c3)c2)c1
InChIInChI=1S/C25H21F4N3O3S/c1-30-12-16-9-23(21-7-2-3-8-22(21)26)32(15-16)36(33,34)20-6-4-5-17(11-20)18-10-19(14-31-13-18)35-25(29)24(27)28/h2-11,13-15,24-25,30H,12H2,1H3
InChIKeyUDNZKXDLNWATOP-UHFFFAOYSA-N
XLogP5.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(2-fluorophenyl)-1-[3-(5-fluoro-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310389
1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310301
1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 167310344
3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
CID 134166389
3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol
CID 90168780
2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide
CID 74762996
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 166463381
1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 175421721
1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 163197631
N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]methanesulfonamide
CID 175590529
3-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-5-methylsulfonylpyridine
CID 175421654
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide
CID 175590494

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine (CID 175421640) is 1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(-c3cncc(OC(F)C(F)F)c3)c2)c1.
What is the InChIKey of 1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is UDNZKXDLNWATOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O3S/c1-30-12-16-9-23(21-7-2-3-8-22(21)26)32(15-16)36(33,34)20-6-4-5-17(11-20)18-10-19(14-31-13-18)35-25(29)24(27)28/h2-11,13-15,24-25,30H,12H2,1H3.
What are the key properties of 1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 519.52 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 175421640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).