2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide

C29H26N4O3S — CID 67409088

IUPAC2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccc(-c2ccc(-n3cccc3)nc2)cc1
InChIInChI=1S/C29H26N4O3S/c1-20-18-27(29(34)31-24-9-13-26(14-10-24)37(3,35)36)21(2)33(20)25-11-6-22(7-12-25)23-8-15-28(30-19-23)32-16-4-5-17-32/h4-19H,1-3H3,(H,31,34)
InChIKeyFNWRARLKOVLYEO-UHFFFAOYSA-N
MW510.62 g/mol
LogP5.60
Rot. Bonds6

About 2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide

2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide (PubChem CID 67409088) has the molecular formula C29H26N4O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide
PubChem CID67409088
Molecular FormulaC29H26N4O3S
Molecular Weight510.62 g/mol
Exact Mass510.17
IUPAC Name2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccc(-c2ccc(-n3cccc3)nc2)cc1
InChIInChI=1S/C29H26N4O3S/c1-20-18-27(29(34)31-24-9-13-26(14-10-24)37(3,35)36)21(2)33(20)25-11-6-22(7-12-25)23-8-15-28(30-19-23)32-16-4-5-17-32/h4-19H,1-3H3,(H,31,34)
InChIKeyFNWRARLKOVLYEO-UHFFFAOYSA-N
XLogP5.60
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
1-[2-(3-hydroxyphenyl)phenyl]-2,5-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59807673
2,5-dimethyl-1-(3-methylphenyl)-N-(4-methylphenyl)pyrrole-3-carboxamide
CID 2423054
1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide
CID 52711613
N-(4-methylsulfonylphenyl)-3-pyrrol-1-ylbenzamide
CID 60605662
1-(4-fluorophenyl)-2,5-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide
CID 39954277
N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 60553560
1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide
CID 24560064
1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide
CID 55440522
2-bromo-5-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 81003356
2-methyl-5-methylsulfonyl-N-[4-(1,2,4-triazol-4-yl)phenyl]benzamide
CID 166181364
1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide
CID 55961916

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide (CID 67409088) is 2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccc(-c2ccc(-n3cccc3)nc2)cc1.
What is the InChIKey of 2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is FNWRARLKOVLYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3S/c1-20-18-27(29(34)31-24-9-13-26(14-10-24)37(3,35)36)21(2)33(20)25-11-6-22(7-12-25)23-8-15-28(30-19-23)32-16-4-5-17-32/h4-19H,1-3H3,(H,31,34).
What are the key properties of 2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide?
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[4-(6-pyrrol-1-yl-3-pyridinyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 67409088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).