5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide

C22H22F2N2O3 — CID 3757128

IUPAC5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
SMILESCOc1ccc(OC)c(CCn2c(-c3ccc(F)c(F)c3)cc(C(N)=O)c2C)c1
InChIInChI=1S/C22H22F2N2O3/c1-13-17(22(25)27)12-20(14-4-6-18(23)19(24)11-14)26(13)9-8-15-10-16(28-2)5-7-21(15)29-3/h4-7,10-12H,8-9H2,1-3H3,(H2,25,27)
InChIKeyZXBITCOZXPCCFP-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.10
Rot. Bonds7

About 5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide

5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide (PubChem CID 3757128) has the molecular formula C22H22F2N2O3 and a molecular weight of 400.43 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
PubChem CID3757128
Molecular FormulaC22H22F2N2O3
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
SMILESCOc1ccc(OC)c(CCn2c(-c3ccc(F)c(F)c3)cc(C(N)=O)c2C)c1
InChIInChI=1S/C22H22F2N2O3/c1-13-17(22(25)27)12-20(14-4-6-18(23)19(24)11-14)26(13)9-8-15-10-16(28-2)5-7-21(15)29-3/h4-7,10-12H,8-9H2,1-3H3,(H2,25,27)
InChIKeyZXBITCOZXPCCFP-UHFFFAOYSA-N
XLogP4.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxamide
CID 3862274
5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxamide
CID 116828486
1-[2-(4-chlorophenyl)ethyl]-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3825508
5-(2,5-dimethoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3825510
5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide
CID 3853810
5-(3-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3827290
1-ethyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 68561015
5-(2,5-dimethoxyphenyl)-2-methyl-1-(4-phenylbutyl)pyrrole-3-carboxamide
CID 3825507
1-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxamide
CID 3863509
5-(3,4-difluorophenyl)-2-methyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxamide
CID 4993053
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-5-naphthalen-2-ylpyrrole-3-carboxamide
CID 5168471
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3848865

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide (CID 3757128) is 5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide is COc1ccc(OC)c(CCn2c(-c3ccc(F)c(F)c3)cc(C(N)=O)c2C)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide?
The InChIKey is ZXBITCOZXPCCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O3/c1-13-17(22(25)27)12-20(14-4-6-18(23)19(24)11-14)26(13)9-8-15-10-16(28-2)5-7-21(15)29-3/h4-7,10-12H,8-9H2,1-3H3,(H2,25,27).
What are the key properties of 5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide?
5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 400.43 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3757128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).