2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole

C19H24FN5O — CID 75410764

IUPAC2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2nc(CO[C@H]3CN(Cc4nccn4C)C[C@H]3F)[nH]c2cc1C
InChIInChI=1S/C19H24FN5O/c1-12-6-15-16(7-13(12)2)23-18(22-15)11-26-17-9-25(8-14(17)20)10-19-21-4-5-24(19)3/h4-7,14,17H,8-11H2,1-3H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyMTHGVHPCVQVONZ-PBHICJAKSA-N
MW357.43 g/mol
LogP2.65
Rot. Bonds5

About 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole

2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole (PubChem CID 75410764) has the molecular formula C19H24FN5O and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
PubChem CID75410764
Molecular FormulaC19H24FN5O
Molecular Weight357.43 g/mol
Exact Mass357.20
IUPAC Name2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2nc(CO[C@H]3CN(Cc4nccn4C)C[C@H]3F)[nH]c2cc1C
InChIInChI=1S/C19H24FN5O/c1-12-6-15-16(7-13(12)2)23-18(22-15)11-26-17-9-25(8-14(17)20)10-19-21-4-5-24(19)3/h4-7,14,17H,8-11H2,1-3H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyMTHGVHPCVQVONZ-PBHICJAKSA-N
XLogP2.65
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.65
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]-5,6-dimethyl-1H-benzimidazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole (CID 75410764) is 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole is Cc1cc2nc(CO[C@H]3CN(Cc4nccn4C)C[C@H]3F)[nH]c2cc1C.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The InChIKey is MTHGVHPCVQVONZ-PBHICJAKSA-N. The full InChI is InChI=1S/C19H24FN5O/c1-12-6-15-16(7-13(12)2)23-18(22-15)11-26-17-9-25(8-14(17)20)10-19-21-4-5-24(19)3/h4-7,14,17H,8-11H2,1-3H3,(H,22,23)/t14-,17+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
2-[[(3S,4R)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole has a molecular weight of 357.43 g/mol, XLogP of 2.65, 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]-5,6-dimethyl-1H-benzimidazole is sourced from PubChem (CID 75410764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).