1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine

C19H15F5N2OS — CID 145179917

IUPAC1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(Sc2ccc(F)c(F)c2)c(-c2c(F)cc(F)cc2F)c1OC
InChIInChI=1S/C19H15F5N2OS/c1-25-8-10-9-26(28-12-3-4-13(21)14(22)7-12)18(19(10)27-2)17-15(23)5-11(20)6-16(17)24/h3-7,9,25H,8H2,1-2H3
InChIKeyJJTDKFKVWRJEMP-UHFFFAOYSA-N
MW414.40 g/mol
LogP5.13
Rot. Bonds6

About 1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine

1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 145179917) has the molecular formula C19H15F5N2OS and a molecular weight of 414.40 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID145179917
Molecular FormulaC19H15F5N2OS
Molecular Weight414.40 g/mol
Exact Mass414.08
IUPAC Name1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(Sc2ccc(F)c(F)c2)c(-c2c(F)cc(F)cc2F)c1OC
InChIInChI=1S/C19H15F5N2OS/c1-25-8-10-9-26(28-12-3-4-13(21)14(22)7-12)18(19(10)27-2)17-15(23)5-11(20)6-16(17)24/h3-7,9,25H,8H2,1-2H3
InChIKeyJJTDKFKVWRJEMP-UHFFFAOYSA-N
XLogP5.13
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 122656850
1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 122662115
1-[5-(2,6-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 135353590
1-[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine
CID 174226240
1-[5-(2,5-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 122656862
1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 130454904
1-[5-(4-chloro-2-fluorophenyl)-1-(3-chlorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 135353587
1-[6-[(2-chloro-6-methoxy-3-pyridinyl)methyl]-1-(3-chlorophenyl)sulfanylindol-3-yl]-N-methylmethanamine
CID 134357424
1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
CID 162519670
1-[2-fluoro-5-(4-methoxyphenyl)phenyl]-N-methylmethanamine
CID 54911708
N-(4-chloro-2-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine
CID 134357532
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine (CID 145179917) is 1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cn(Sc2ccc(F)c(F)c2)c(-c2c(F)cc(F)cc2F)c1OC.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is JJTDKFKVWRJEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N2OS/c1-25-8-10-9-26(28-12-3-4-13(21)14(22)7-12)18(19(10)27-2)17-15(23)5-11(20)6-16(17)24/h3-7,9,25H,8H2,1-2H3.
What are the key properties of 1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 414.40 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 145179917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).