N-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine

C20H22FN3S — CID 142878922

IUPACN-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine
SMILESCCNc1c(-c2ccncc2)c(-c2ccc(F)cc2)c(CSC)n1C
InChIInChI=1S/C20H22FN3S/c1-4-23-20-19(15-9-11-22-12-10-15)18(17(13-25-3)24(20)2)14-5-7-16(21)8-6-14/h5-12,23H,4,13H2,1-3H3
InChIKeyZQKIWHFMRZXMJS-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.19
Rot. Bonds6

About N-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine

N-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine (PubChem CID 142878922) has the molecular formula C20H22FN3S and a molecular weight of 355.48 g/mol. Its IUPAC name is N-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine.

Molecular Properties

Compound NameN-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine
PubChem CID142878922
Molecular FormulaC20H22FN3S
Molecular Weight355.48 g/mol
Exact Mass355.15
IUPAC NameN-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine
SMILESCCNc1c(-c2ccncc2)c(-c2ccc(F)cc2)c(CSC)n1C
InChIInChI=1S/C20H22FN3S/c1-4-23-20-19(15-9-11-22-12-10-15)18(17(13-25-3)24(20)2)14-5-7-16(21)8-6-14/h5-12,23H,4,13H2,1-3H3
InChIKeyZQKIWHFMRZXMJS-UHFFFAOYSA-N
XLogP5.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Phenyl-thiazol-2-yl)-pyridin-2-yl-amine
CID 750531
4-(4-Fluorophenyl)-2-(1-methylpiperidin-4-yl)-5-(2-(1-(S)-Phenylethyl)amino-4-pyridinyl)thiazole
CID 10390073
(5-Methyl-pyridin-2-yl)-(4-phenyl-thiazol-2-yl)-amine
CID 972993
(4-(4-Fluorophenyl)(2,5-thiazolyl))-2-pyridylamine
CID 1092430
2-Amino-5-phenyl-1-pyridin-2-ylpyrrole-3-carbonitrile
CID 71457777
[4-(4-Fluoro-3-methyl-phenyl)-thiazol-2-yl]-pyridin-2-yl-amine
CID 751841
[4-(4-Fluoro-phenyl)-thiazol-2-yl]-(5-methyl-pyridin-2-yl)-amine
CID 972745
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylpyridin-2-amine
CID 973062
(3-Methyl-pyridin-2-yl)-(4-phenyl-thiazol-2-yl)-amine
CID 1092429
[4-(4-Fluoro-phenyl)-thiazol-2-yl]-(4-methyl-pyridin-2-yl)-amine
CID 1092431
7-(4-fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-4-thiol
CID 2049442
(4-Methyl-pyridin-2-yl)-(4-phenyl-thiazol-2-yl)-amine
CID 2877172

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine?
The IUPAC name of N-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine (CID 142878922) is N-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine.
What is the SMILES notation for N-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine?
The canonical SMILES for N-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine is CCNc1c(-c2ccncc2)c(-c2ccc(F)cc2)c(CSC)n1C.
What is the InChIKey of N-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine?
The InChIKey is ZQKIWHFMRZXMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3S/c1-4-23-20-19(15-9-11-22-12-10-15)18(17(13-25-3)24(20)2)14-5-7-16(21)8-6-14/h5-12,23H,4,13H2,1-3H3.
What are the key properties of N-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine?
N-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine has a molecular weight of 355.48 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine is sourced from PubChem (CID 142878922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).