2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole

C17H20FN5O — CID 75410592

IUPAC2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
SMILESCn1ccnc1CN1C[C@@H](F)[C@@H](OCc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C17H20FN5O/c1-22-7-6-19-17(22)10-23-8-12(18)15(9-23)24-11-16-20-13-4-2-3-5-14(13)21-16/h2-7,12,15H,8-11H2,1H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyZLWZNQAQBSIAAB-DOMZBBRYSA-N
MW329.38 g/mol
LogP2.04
Rot. Bonds5

About 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole

2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole (PubChem CID 75410592) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
PubChem CID75410592
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
SMILESCn1ccnc1CN1C[C@@H](F)[C@@H](OCc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C17H20FN5O/c1-22-7-6-19-17(22)10-23-8-12(18)15(9-23)24-11-16-20-13-4-2-3-5-14(13)21-16/h2-7,12,15H,8-11H2,1H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyZLWZNQAQBSIAAB-DOMZBBRYSA-N
XLogP2.04
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole (CID 75410592) is 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole is Cn1ccnc1CN1C[C@@H](F)[C@@H](OCc2nc3ccccc3[nH]2)C1.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole?
The InChIKey is ZLWZNQAQBSIAAB-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-22-7-6-19-17(22)10-23-8-12(18)15(9-23)24-11-16-20-13-4-2-3-5-14(13)21-16/h2-7,12,15H,8-11H2,1H3,(H,20,21)/t12-,15+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole?
2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole has a molecular weight of 329.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole is sourced from PubChem (CID 75410592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).