2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride

C18H25Cl2FN4O — CID 126783444

IUPAC2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCCC1(C(=O)NCc2ccc(-n3ccnc3C)c(F)c2)CCCN1.Cl.Cl
InChIInChI=1S/C18H23FN4O.2ClH/c1-3-18(7-4-8-22-18)17(24)21-12-14-5-6-16(15(19)11-14)23-10-9-20-13(23)2;;/h5-6,9-11,22H,3-4,7-8,12H2,1-2H3,(H,21,24);2*1H
InChIKeyJZAGZYNPEVCPFG-UHFFFAOYSA-N
MW403.33 g/mol
LogP3.31
Rot. Bonds5

About 2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride

2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 126783444) has the molecular formula C18H25Cl2FN4O and a molecular weight of 403.33 g/mol. Its IUPAC name is 2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID126783444
Molecular FormulaC18H25Cl2FN4O
Molecular Weight403.33 g/mol
Exact Mass402.14
IUPAC Name2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCCC1(C(=O)NCc2ccc(-n3ccnc3C)c(F)c2)CCCN1.Cl.Cl
InChIInChI=1S/C18H23FN4O.2ClH/c1-3-18(7-4-8-22-18)17(24)21-12-14-5-6-16(15(19)11-14)23-10-9-20-13(23)2;;/h5-6,9-11,22H,3-4,7-8,12H2,1-2H3,(H,21,24);2*1H
InChIKeyJZAGZYNPEVCPFG-UHFFFAOYSA-N
XLogP3.31
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119863330
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119863331
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 47768392
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxypentyl)urea
CID 111338279
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739506
1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea
CID 47768484
3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide
CID 120503327
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-sulfamoylphenyl)acetamide
CID 56512613
4-fluoro-N-[2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 47933313
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-hydroxypiperidine-1-carboxamide
CID 47768178
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 47767998
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 86845340

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of 2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride (CID 126783444) is 2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for 2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for 2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride is CCC1(C(=O)NCc2ccc(-n3ccnc3C)c(F)c2)CCCN1.Cl.Cl.
What is the InChIKey of 2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is JZAGZYNPEVCPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O.2ClH/c1-3-18(7-4-8-22-18)17(24)21-12-14-5-6-16(15(19)11-14)23-10-9-20-13(23)2;;/h5-6,9-11,22H,3-4,7-8,12H2,1-2H3,(H,21,24);2*1H.
What are the key properties of 2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride?
2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 403.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 126783444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).