2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide

C25H20N4O — CID 43066858

IUPAC2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c(C)n1-c1ccccn1
InChIInChI=1S/C25H20N4O/c1-18-16-23(19(2)29(18)24-11-4-6-15-27-24)25(30)28-22-10-7-8-20(17-22)12-13-21-9-3-5-14-26-21/h3-11,14-17H,1-2H3,(H,28,30)
InChIKeyFJNFSVRDKAGKSR-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.54
Rot. Bonds3

About 2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide

2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide (PubChem CID 43066858) has the molecular formula C25H20N4O and a molecular weight of 392.46 g/mol. Its IUPAC name is 2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide
PubChem CID43066858
Molecular FormulaC25H20N4O
Molecular Weight392.46 g/mol
Exact Mass392.16
IUPAC Name2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c(C)n1-c1ccccn1
InChIInChI=1S/C25H20N4O/c1-18-16-23(19(2)29(18)24-11-4-6-15-27-24)25(30)28-22-10-7-8-20(17-22)12-13-21-9-3-5-14-26-21/h3-11,14-17H,1-2H3,(H,28,30)
InChIKeyFJNFSVRDKAGKSR-UHFFFAOYSA-N
XLogP4.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methoxyethoxy)phenyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55959337
1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
CID 134053136
2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 31404262
2,5-dimethyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55838019
4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
CID 31404536
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 25360467
6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 46554274
3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55718669
methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate
CID 168957709
N-[6-(4-fluorophenoxy)-3-pyridinyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55964061
(2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
CID 119360329

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide (CID 43066858) is 2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c(C)n1-c1ccccn1.
What is the InChIKey of 2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is FJNFSVRDKAGKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O/c1-18-16-23(19(2)29(18)24-11-4-6-15-27-24)25(30)28-22-10-7-8-20(17-22)12-13-21-9-3-5-14-26-21/h3-11,14-17H,1-2H3,(H,28,30).
What are the key properties of 2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide?
2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 43066858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).