(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide

C21H23F2N3O — CID 24901492

IUPAC(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
SMILESCN(CCCN)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C21H23F2N3O/c1-25(11-5-10-24)21(27)26-14-16(18-13-17(22)8-9-19(18)23)12-20(26)15-6-3-2-4-7-15/h2-4,6-9,12-13,20H,5,10-11,14,24H2,1H3/t20-/m0/s1
InChIKeyQRNZXNUHQIYSQV-FQEVSTJZSA-N
MW371.43 g/mol
LogP3.81
Rot. Bonds5

About (2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide

(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide (PubChem CID 24901492) has the molecular formula C21H23F2N3O and a molecular weight of 371.43 g/mol. Its IUPAC name is (2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
PubChem CID24901492
Molecular FormulaC21H23F2N3O
Molecular Weight371.43 g/mol
Exact Mass371.18
IUPAC Name(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
SMILESCN(CCCN)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C21H23F2N3O/c1-25(11-5-10-24)21(27)26-14-16(18-13-17(22)8-9-19(18)23)12-20(26)15-6-3-2-4-7-15/h2-4,6-9,12-13,20H,5,10-11,14,24H2,1H3/t20-/m0/s1
InChIKeyQRNZXNUHQIYSQV-FQEVSTJZSA-N
XLogP3.81
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide 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 (2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of (2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide (CID 24901492) is (2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for (2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for (2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide is CN(CCCN)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1.
What is the InChIKey of (2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is QRNZXNUHQIYSQV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23F2N3O/c1-25(11-5-10-24)21(27)26-14-16(18-13-17(22)8-9-19(18)23)12-20(26)15-6-3-2-4-7-15/h2-4,6-9,12-13,20H,5,10-11,14,24H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 371.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 24901492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).