3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol

C23H20F3N5O — CID 139392593

About 3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol

3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol (PubChem CID 139392593) has the molecular formula C23H20F3N5O and a molecular weight of 439.44 g/mol. Its IUPAC name is 3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol.

Molecular Properties

• Compound Name: 3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol
• PubChem CID: 139392593
• Molecular Formula: C23H20F3N5O
• Molecular Weight: 439.44 g/mol
• Exact Mass: 439.16
• IUPAC Name: 3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol
• SMILES: Cc1cc(F)cc(-c2cncc(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CC(O)(CN)C2)c1
• InChI: InChI=1S/C23H20F3N5O/c1-12-2-13(4-14(24)3-12)16-7-28-8-17(21(16)31-10-23(32,9-27)11-31)22-29-19-6-15(25)5-18(26)20(19)30-22/h2-8,32H,9-11,27H2,1H3,(H,29,30)
• InChIKey: VAOZFQOCTNFQHL-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 91.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.44
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol?

The IUPAC name of 3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol (CID 139392593) is 3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol.

What is the SMILES notation for 3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol?

The canonical SMILES for 3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol is Cc1cc(F)cc(-c2cncc(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CC(O)(CN)C2)c1.

What is the InChIKey of 3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol?

The InChIKey is VAOZFQOCTNFQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O/c1-12-2-13(4-14(24)3-12)16-7-28-8-17(21(16)31-10-23(32,9-27)11-31)22-29-19-6-15(25)5-18(26)20(19)30-22/h2-8,32H,9-11,27H2,1H3,(H,29,30).

What are the key properties of 3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol?

3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol has a molecular weight of 439.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol is sourced from PubChem (CID 139392593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).