2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole

C17H20FN5O — CID 75410733

IUPAC2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(CO[C@H]3CN(Cc4ncc[nH]4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C17H20FN5O/c1-11-2-3-13-14(6-11)22-17(21-13)10-24-15-8-23(7-12(15)18)9-16-19-4-5-20-16/h2-6,12,15H,7-10H2,1H3,(H,19,20)(H,21,22)/t12-,15+/m1/s1
InChIKeyUPQTUWIJCLCUEA-DOMZBBRYSA-N
MW329.38 g/mol
LogP2.33
Rot. Bonds5

About 2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole

2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole (PubChem CID 75410733) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
PubChem CID75410733
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(CO[C@H]3CN(Cc4ncc[nH]4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C17H20FN5O/c1-11-2-3-13-14(6-11)22-17(21-13)10-24-15-8-23(7-12(15)18)9-16-19-4-5-20-16/h2-6,12,15H,7-10H2,1H3,(H,19,20)(H,21,22)/t12-,15+/m1/s1
InChIKeyUPQTUWIJCLCUEA-DOMZBBRYSA-N
XLogP2.33
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole (CID 75410733) is 2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole is Cc1ccc2nc(CO[C@H]3CN(Cc4ncc[nH]4)C[C@H]3F)[nH]c2c1.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole?
The InChIKey is UPQTUWIJCLCUEA-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-11-2-3-13-14(6-11)22-17(21-13)10-24-15-8-23(7-12(15)18)9-16-19-4-5-20-16/h2-6,12,15H,7-10H2,1H3,(H,19,20)(H,21,22)/t12-,15+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole?
2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole has a molecular weight of 329.38 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-fluoro-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 75410733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).