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

C18H18F2N4O — CID 75410638

IUPAC6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
SMILESFc1ccc2nc(CO[C@H]3CN(Cc4ccccn4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C18H18F2N4O/c19-12-4-5-15-16(7-12)23-18(22-15)11-25-17-10-24(9-14(17)20)8-13-3-1-2-6-21-13/h1-7,14,17H,8-11H2,(H,22,23)/t14-,17+/m1/s1
InChIKeyHGWMMCOKQLXAIG-PBHICJAKSA-N
MW344.37 g/mol
LogP2.84
Rot. Bonds5

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

6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole (PubChem CID 75410638) has the molecular formula C18H18F2N4O and a molecular weight of 344.37 g/mol. Its IUPAC name is 6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
PubChem CID75410638
Molecular FormulaC18H18F2N4O
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole
SMILESFc1ccc2nc(CO[C@H]3CN(Cc4ccccn4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C18H18F2N4O/c19-12-4-5-15-16(7-12)23-18(22-15)11-25-17-10-24(9-14(17)20)8-13-3-1-2-6-21-13/h1-7,14,17H,8-11H2,(H,22,23)/t14-,17+/m1/s1
InChIKeyHGWMMCOKQLXAIG-PBHICJAKSA-N
XLogP2.84
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole?
The IUPAC name of 6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole (CID 75410638) is 6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole.
What is the SMILES notation for 6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole?
The canonical SMILES for 6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole is Fc1ccc2nc(CO[C@H]3CN(Cc4ccccn4)C[C@H]3F)[nH]c2c1.
What is the InChIKey of 6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole?
The InChIKey is HGWMMCOKQLXAIG-PBHICJAKSA-N. The full InChI is InChI=1S/C18H18F2N4O/c19-12-4-5-15-16(7-12)23-18(22-15)11-25-17-10-24(9-14(17)20)8-13-3-1-2-6-21-13/h1-7,14,17H,8-11H2,(H,22,23)/t14-,17+/m1/s1.
What are the key properties of 6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole?
6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole has a molecular weight of 344.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[(3S,4R)-4-fluoro-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-1H-benzimidazole is sourced from PubChem (CID 75410638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).