ethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate

C19H23F2N3O3 — CID 71169225

IUPACethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(F)cc2F)cn1CCCN(C)C
InChIInChI=1S/C19H23F2N3O3/c1-4-27-19(26)17-11-14(12-24(17)9-5-8-23(2)3)22-18(25)15-7-6-13(20)10-16(15)21/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,22,25)
InChIKeyNMJVNHMWEODCPN-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.15
Rot. Bonds8

About ethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate

ethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate (PubChem CID 71169225) has the molecular formula C19H23F2N3O3 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate
PubChem CID71169225
Molecular FormulaC19H23F2N3O3
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Nameethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(F)cc2F)cn1CCCN(C)C
InChIInChI=1S/C19H23F2N3O3/c1-4-27-19(26)17-11-14(12-24(17)9-5-8-23(2)3)22-18(25)15-7-6-13(20)10-16(15)21/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,22,25)
InChIKeyNMJVNHMWEODCPN-UHFFFAOYSA-N
XLogP3.15
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-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 ethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate (CID 71169225) is ethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate is CCOC(=O)c1cc(NC(=O)c2ccc(F)cc2F)cn1CCCN(C)C.
What is the InChIKey of ethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate?
The InChIKey is NMJVNHMWEODCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O3/c1-4-27-19(26)17-11-14(12-24(17)9-5-8-23(2)3)22-18(25)15-7-6-13(20)10-16(15)21/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,22,25).
What are the key properties of ethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate?
ethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-difluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate is sourced from PubChem (CID 71169225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).