(2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride

C16H21Cl2FN4O2 — CID 128981767

IUPAC(2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride
SMILESCO[C@@H]1CN[C@H](C(=O)NCc2ccc(-n3ccnc3)c(F)c2)C1.Cl.Cl
InChIInChI=1S/C16H19FN4O2.2ClH/c1-23-12-7-14(19-9-12)16(22)20-8-11-2-3-15(13(17)6-11)21-5-4-18-10-21;;/h2-6,10,12,14,19H,7-9H2,1H3,(H,20,22);2*1H/t12-,14-;;/m0../s1
InChIKeyXJDCQOJASHCFMO-FORAGAHYSA-N
MW391.27 g/mol
LogP1.85
Rot. Bonds5

About (2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride

(2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 128981767) has the molecular formula C16H21Cl2FN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is (2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride
PubChem CID128981767
Molecular FormulaC16H21Cl2FN4O2
Molecular Weight391.27 g/mol
Exact Mass390.10
IUPAC Name(2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride
SMILESCO[C@@H]1CN[C@H](C(=O)NCc2ccc(-n3ccnc3)c(F)c2)C1.Cl.Cl
InChIInChI=1S/C16H19FN4O2.2ClH/c1-23-12-7-14(19-9-12)16(22)20-8-11-2-3-15(13(17)6-11)21-5-4-18-10-21;;/h2-6,10,12,14,19H,7-9H2,1H3,(H,20,22);2*1H/t12-,14-;;/m0../s1
InChIKeyXJDCQOJASHCFMO-FORAGAHYSA-N
XLogP1.85
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(2R,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124703470
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119863400
cis-(1R,2S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 95192041
N-(2-imidazol-1-ylphenyl)-4-methoxypyrrolidine-2-carboxamide
CID 61214618
3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-(4-fluorophenyl)-1-methylurea
CID 166194769
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3,4,5-trimethoxybenzamide
CID 60584920
methyl 4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274724
4-amino-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pentanamide;dihydrochloride
CID 120564989
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 47933212
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxy-2-methylbenzamide
CID 136527948
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-piperidin-4-ylbutanamide
CID 119863385
4-acetamido-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]benzamide
CID 60584832

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride (CID 128981767) is (2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride is CO[C@@H]1CN[C@H](C(=O)NCc2ccc(-n3ccnc3)c(F)c2)C1.Cl.Cl.
What is the InChIKey of (2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is XJDCQOJASHCFMO-FORAGAHYSA-N. The full InChI is InChI=1S/C16H19FN4O2.2ClH/c1-23-12-7-14(19-9-12)16(22)20-8-11-2-3-15(13(17)6-11)21-5-4-18-10-21;;/h2-6,10,12,14,19H,7-9H2,1H3,(H,20,22);2*1H/t12-,14-;;/m0../s1.
What are the key properties of (2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride?
(2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 391.27 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 128981767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).