N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C21H21F2N3O2S — CID 78841518

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCNC(=O)C(NC(=O)c1cc(C)n(Cc2cccs2)c1C)c1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2N3O2S/c1-12-9-16(13(2)26(12)11-15-5-4-8-29-15)20(27)25-19(21(28)24-3)14-6-7-17(22)18(23)10-14/h4-10,19H,11H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyOJCOWPNYAQELAP-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.71
Rot. Bonds6

About N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 78841518) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID78841518
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCNC(=O)C(NC(=O)c1cc(C)n(Cc2cccs2)c1C)c1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2N3O2S/c1-12-9-16(13(2)26(12)11-15-5-4-8-29-15)20(27)25-19(21(28)24-3)14-6-7-17(22)18(23)10-14/h4-10,19H,11H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyOJCOWPNYAQELAP-UHFFFAOYSA-N
XLogP3.71
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 78841466
2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 7737090
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2-thiophen-2-ylethylsulfamoyl)benzamide
CID 55595735
N'-benzoyl-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide
CID 78806087
methyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate
CID 55471991
N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 111428991
4-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-fluorobenzamide
CID 78834572
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 55450390
N-[(1R)-1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]benzamide
CID 95402613
N-[(2,5-dimethylfuran-3-yl)methyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 86951558
N-(1-adamantyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 55381187
N-(3,4-dimethoxyphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 17446637

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 78841518) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is CNC(=O)C(NC(=O)c1cc(C)n(Cc2cccs2)c1C)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is OJCOWPNYAQELAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-12-9-16(13(2)26(12)11-15-5-4-8-29-15)20(27)25-19(21(28)24-3)14-6-7-17(22)18(23)10-14/h4-10,19H,11H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 78841518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).