[1-[3-(3-fluoro-5-methylphenyl)-5-(4-methoxy-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine

C24H24FN5O — CID 139392737

IUPAC[1-[3-(3-fluoro-5-methylphenyl)-5-(4-methoxy-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine
SMILESCOc1cccc2[nH]c(-c3cncc(-c4cc(C)cc(F)c4)c3N3CC(CN)C3)nc12
InChIInChI=1S/C24H24FN5O/c1-14-6-16(8-17(25)7-14)18-10-27-11-19(23(18)30-12-15(9-26)13-30)24-28-20-4-3-5-21(31-2)22(20)29-24/h3-8,10-11,15H,9,12-13,26H2,1-2H3,(H,28,29)
InChIKeyGWBSBMKSSZRFDW-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.14
Rot. Bonds5

About [1-[3-(3-fluoro-5-methylphenyl)-5-(4-methoxy-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine

[1-[3-(3-fluoro-5-methylphenyl)-5-(4-methoxy-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine (PubChem CID 139392737) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is [1-[3-(3-fluoro-5-methylphenyl)-5-(4-methoxy-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[3-(3-fluoro-5-methylphenyl)-5-(4-methoxy-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine
PubChem CID139392737
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name[1-[3-(3-fluoro-5-methylphenyl)-5-(4-methoxy-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine
SMILESCOc1cccc2[nH]c(-c3cncc(-c4cc(C)cc(F)c4)c3N3CC(CN)C3)nc12
InChIInChI=1S/C24H24FN5O/c1-14-6-16(8-17(25)7-14)18-10-27-11-19(23(18)30-12-15(9-26)13-30)24-28-20-4-3-5-21(31-2)22(20)29-24/h3-8,10-11,15H,9,12-13,26H2,1-2H3,(H,28,29)
InChIKeyGWBSBMKSSZRFDW-UHFFFAOYSA-N
XLogP4.14
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-fluoro-5-methylphenyl)-5-(4-methoxy-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine?
The IUPAC name of [1-[3-(3-fluoro-5-methylphenyl)-5-(4-methoxy-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine (CID 139392737) is [1-[3-(3-fluoro-5-methylphenyl)-5-(4-methoxy-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine.
What is the SMILES notation for [1-[3-(3-fluoro-5-methylphenyl)-5-(4-methoxy-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine?
The canonical SMILES for [1-[3-(3-fluoro-5-methylphenyl)-5-(4-methoxy-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine is COc1cccc2[nH]c(-c3cncc(-c4cc(C)cc(F)c4)c3N3CC(CN)C3)nc12.
What is the InChIKey of [1-[3-(3-fluoro-5-methylphenyl)-5-(4-methoxy-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine?
The InChIKey is GWBSBMKSSZRFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O/c1-14-6-16(8-17(25)7-14)18-10-27-11-19(23(18)30-12-15(9-26)13-30)24-28-20-4-3-5-21(31-2)22(20)29-24/h3-8,10-11,15H,9,12-13,26H2,1-2H3,(H,28,29).
What are the key properties of [1-[3-(3-fluoro-5-methylphenyl)-5-(4-methoxy-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine?
[1-[3-(3-fluoro-5-methylphenyl)-5-(4-methoxy-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine has a molecular weight of 417.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3-fluoro-5-methylphenyl)-5-(4-methoxy-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine is sourced from PubChem (CID 139392737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).