2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C23H22FN5O2 — CID 18433516

IUPAC2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CNC2CCN(C(=O)c3cccc(O)c3)C2)cc1F
InChIInChI=1S/C23H22FN5O2/c24-22-8-16(4-5-18(22)10-25)13-29-15-26-11-20(29)12-27-19-6-7-28(14-19)23(31)17-2-1-3-21(30)9-17/h1-5,8-9,11,15,19,27,30H,6-7,12-14H2
InChIKeyGWNRYPJOEZLHAL-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.65
Rot. Bonds6

About 2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 18433516) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID18433516
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CNC2CCN(C(=O)c3cccc(O)c3)C2)cc1F
InChIInChI=1S/C23H22FN5O2/c24-22-8-16(4-5-18(22)10-25)13-29-15-26-11-20(29)12-27-19-6-7-28(14-19)23(31)17-2-1-3-21(30)9-17/h1-5,8-9,11,15,19,27,30H,6-7,12-14H2
InChIKeyGWNRYPJOEZLHAL-UHFFFAOYSA-N
XLogP2.65
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[5-[[[(3S)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11048052
4-[[5-[[[(3R)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 91108502
2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11059335
N-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
CID 91176664
4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11080796
8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol
CID 59905999
4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 91001970
4-[[5-[[[(3S)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048909
(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one
CID 59905985
4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048856
4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile
CID 142048953
N-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]cyclopropanamine
CID 66147318

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 18433516) is 2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CNC2CCN(C(=O)c3cccc(O)c3)C2)cc1F.
What is the InChIKey of 2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is GWNRYPJOEZLHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c24-22-8-16(4-5-18(22)10-25)13-29-15-26-11-20(29)12-27-19-6-7-28(14-19)23(31)17-2-1-3-21(30)9-17/h1-5,8-9,11,15,19,27,30H,6-7,12-14H2.
What are the key properties of 2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 419.46 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 18433516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).