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

C20H23FN4O2 — CID 75410692

IUPAC2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(CO[C@H]3CN(Cc4ncccc4C)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C20H23FN4O2/c1-13-4-3-7-22-18(13)10-25-9-15(21)19(11-25)27-12-20-23-16-6-5-14(26-2)8-17(16)24-20/h3-8,15,19H,9-12H2,1-2H3,(H,23,24)/t15-,19+/m1/s1
InChIKeyGKRHDPVBSULECK-BEFAXECRSA-N
MW370.43 g/mol
LogP3.01
Rot. Bonds6

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

2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole (PubChem CID 75410692) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole
PubChem CID75410692
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(CO[C@H]3CN(Cc4ncccc4C)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C20H23FN4O2/c1-13-4-3-7-22-18(13)10-25-9-15(21)19(11-25)27-12-20-23-16-6-5-14(26-2)8-17(16)24-20/h3-8,15,19H,9-12H2,1-2H3,(H,23,24)/t15-,19+/m1/s1
InChIKeyGKRHDPVBSULECK-BEFAXECRSA-N
XLogP3.01
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.01
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-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole (CID 75410692) is 2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole is COc1ccc2nc(CO[C@H]3CN(Cc4ncccc4C)C[C@H]3F)[nH]c2c1.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole?
The InChIKey is GKRHDPVBSULECK-BEFAXECRSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-13-4-3-7-22-18(13)10-25-9-15(21)19(11-25)27-12-20-23-16-6-5-14(26-2)8-17(16)24-20/h3-8,15,19H,9-12H2,1-2H3,(H,23,24)/t15-,19+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole?
2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole has a molecular weight of 370.43 g/mol, XLogP of 3.01, 6 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-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 75410692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).