5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide

C21H22F2N2OS — CID 3459662

IUPAC5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide
SMILESCCCCc1c(-c2cccs2)c(C(N)=O)c(C)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H22F2N2OS/c1-3-4-6-17-20(18-7-5-10-27-18)19(21(24)26)13(2)25(17)12-14-8-9-15(22)16(23)11-14/h5,7-11H,3-4,6,12H2,1-2H3,(H2,24,26)
InChIKeyODHJWVBVELKDPF-UHFFFAOYSA-N
MW388.48 g/mol
LogP5.29
Rot. Bonds7

About 5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide

5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide (PubChem CID 3459662) has the molecular formula C21H22F2N2OS and a molecular weight of 388.48 g/mol. Its IUPAC name is 5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide
PubChem CID3459662
Molecular FormulaC21H22F2N2OS
Molecular Weight388.48 g/mol
Exact Mass388.14
IUPAC Name5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide
SMILESCCCCc1c(-c2cccs2)c(C(N)=O)c(C)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H22F2N2OS/c1-3-4-6-17-20(18-7-5-10-27-18)19(21(24)26)13(2)25(17)12-14-8-9-15(22)16(23)11-14/h5,7-11H,3-4,6,12H2,1-2H3,(H2,24,26)
InChIKeyODHJWVBVELKDPF-UHFFFAOYSA-N
XLogP5.29
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide
CID 3466776
1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-methyl-4-phenylpyrrole-3-carboxamide
CID 3773581
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3466773
4-(4-cyanophenyl)-1-[(3,4-difluorophenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide
CID 3734908
methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate
CID 5172537
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-propylpyrrole-3-carboxamide
CID 3790271
2-methyl-1-(3-methylbutyl)-5-propyl-4-thiophen-2-ylpyrrole-3-carboxamide
CID 3769669
1-benzyl-5-butyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3731786
4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3287721
5-butyl-2-methyl-4-(4-methylphenyl)-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide
CID 3756089
1-benzyl-2-methyl-5-pentyl-4-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3690557
1,5-dibutyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 3748139

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide?
The IUPAC name of 5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide (CID 3459662) is 5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide is CCCCc1c(-c2cccs2)c(C(N)=O)c(C)n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide?
The InChIKey is ODHJWVBVELKDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2OS/c1-3-4-6-17-20(18-7-5-10-27-18)19(21(24)26)13(2)25(17)12-14-8-9-15(22)16(23)11-14/h5,7-11H,3-4,6,12H2,1-2H3,(H2,24,26).
What are the key properties of 5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide?
5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide has a molecular weight of 388.48 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 3459662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).