methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C25H26ClN3O4 — CID 42677652

IUPACmethyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(Cc2ccncc2)C(=O)c2ccccc2Cl)c(C)c1C(=O)OC
InChIInChI=1S/C25H26ClN3O4/c1-5-29-17(3)22(16(2)23(29)25(32)33-4)21(30)15-28(14-18-10-12-27-13-11-18)24(31)19-8-6-7-9-20(19)26/h6-13H,5,14-15H2,1-4H3
InChIKeyMPXXCNPWQJAYEC-UHFFFAOYSA-N
MW467.95 g/mol
LogP4.49
Rot. Bonds8

About methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42677652) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42677652
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Namemethyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(Cc2ccncc2)C(=O)c2ccccc2Cl)c(C)c1C(=O)OC
InChIInChI=1S/C25H26ClN3O4/c1-5-29-17(3)22(16(2)23(29)25(32)33-4)21(30)15-28(14-18-10-12-27-13-11-18)24(31)19-8-6-7-9-20(19)26/h6-13H,5,14-15H2,1-4H3
InChIKeyMPXXCNPWQJAYEC-UHFFFAOYSA-N
XLogP4.49
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42677652) is methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCn1c(C)c(C(=O)CN(Cc2ccncc2)C(=O)c2ccccc2Cl)c(C)c1C(=O)OC.
What is the InChIKey of methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is MPXXCNPWQJAYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-5-29-17(3)22(16(2)23(29)25(32)33-4)21(30)15-28(14-18-10-12-27-13-11-18)24(31)19-8-6-7-9-20(19)26/h6-13H,5,14-15H2,1-4H3.
What are the key properties of methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 467.95 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).