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

C23H20F3N5 — CID 139392644

IUPAC[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(5-fluoro-2-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine
SMILESCc1ccc(F)cc1-c1cncc(-c2nc3c(F)cc(F)cc3[nH]2)c1N1CC(CN)C1
InChIInChI=1S/C23H20F3N5/c1-12-2-3-14(24)4-16(12)17-8-28-9-18(22(17)31-10-13(7-27)11-31)23-29-20-6-15(25)5-19(26)21(20)30-23/h2-6,8-9,13H,7,10-11,27H2,1H3,(H,29,30)
InChIKeyLYQSWJHWMYZXMO-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.41
Rot. Bonds4

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

[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(5-fluoro-2-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine (PubChem CID 139392644) has the molecular formula C23H20F3N5 and a molecular weight of 423.44 g/mol. Its IUPAC name is [1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(5-fluoro-2-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(5-fluoro-2-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine
PubChem CID139392644
Molecular FormulaC23H20F3N5
Molecular Weight423.44 g/mol
Exact Mass423.17
IUPAC Name[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(5-fluoro-2-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine
SMILESCc1ccc(F)cc1-c1cncc(-c2nc3c(F)cc(F)cc3[nH]2)c1N1CC(CN)C1
InChIInChI=1S/C23H20F3N5/c1-12-2-3-14(24)4-16(12)17-8-28-9-18(22(17)31-10-13(7-27)11-31)23-29-20-6-15(25)5-19(26)21(20)30-23/h2-6,8-9,13H,7,10-11,27H2,1H3,(H,29,30)
InChIKeyLYQSWJHWMYZXMO-UHFFFAOYSA-N
XLogP4.41
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(5-fluoro-2-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine?
The IUPAC name of [1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(5-fluoro-2-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine (CID 139392644) is [1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(5-fluoro-2-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine.
What is the SMILES notation for [1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(5-fluoro-2-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine?
The canonical SMILES for [1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(5-fluoro-2-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine is Cc1ccc(F)cc1-c1cncc(-c2nc3c(F)cc(F)cc3[nH]2)c1N1CC(CN)C1.
What is the InChIKey of [1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(5-fluoro-2-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine?
The InChIKey is LYQSWJHWMYZXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5/c1-12-2-3-14(24)4-16(12)17-8-28-9-18(22(17)31-10-13(7-27)11-31)23-29-20-6-15(25)5-19(26)21(20)30-23/h2-6,8-9,13H,7,10-11,27H2,1H3,(H,29,30).
What are the key properties of [1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(5-fluoro-2-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine?
[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(5-fluoro-2-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine has a molecular weight of 423.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(5-fluoro-2-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine is sourced from PubChem (CID 139392644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).