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

C24H22F3N5 — CID 139392897

IUPAC1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]ethanamine
SMILESCc1cc(F)cc(-c2cncc(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CC(C(C)N)C2)c1
InChIInChI=1S/C24H22F3N5/c1-12-3-14(5-16(25)4-12)18-8-29-9-19(23(18)32-10-15(11-32)13(2)28)24-30-21-7-17(26)6-20(27)22(21)31-24/h3-9,13,15H,10-11,28H2,1-2H3,(H,30,31)
InChIKeyHHKAJFXRJFJXMO-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.80
Rot. Bonds4

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

1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]ethanamine (PubChem CID 139392897) has the molecular formula C24H22F3N5 and a molecular weight of 437.47 g/mol. Its IUPAC name is 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]ethanamine
PubChem CID139392897
Molecular FormulaC24H22F3N5
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]ethanamine
SMILESCc1cc(F)cc(-c2cncc(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CC(C(C)N)C2)c1
InChIInChI=1S/C24H22F3N5/c1-12-3-14(5-16(25)4-12)18-8-29-9-19(23(18)32-10-15(11-32)13(2)28)24-30-21-7-17(26)6-20(27)22(21)31-24/h3-9,13,15H,10-11,28H2,1-2H3,(H,30,31)
InChIKeyHHKAJFXRJFJXMO-UHFFFAOYSA-N
XLogP4.80
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]ethanamine?
The IUPAC name of 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]ethanamine (CID 139392897) is 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]ethanamine is Cc1cc(F)cc(-c2cncc(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CC(C(C)N)C2)c1.
What is the InChIKey of 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]ethanamine?
The InChIKey is HHKAJFXRJFJXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5/c1-12-3-14(5-16(25)4-12)18-8-29-9-19(23(18)32-10-15(11-32)13(2)28)24-30-21-7-17(26)6-20(27)22(21)31-24/h3-9,13,15H,10-11,28H2,1-2H3,(H,30,31).
What are the key properties of 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]ethanamine?
1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]ethanamine has a molecular weight of 437.47 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]ethanamine is sourced from PubChem (CID 139392897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).