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

C22H18ClF2N5 — CID 139392693

IUPAC[1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine
SMILESNCC1CN(c2c(-c3cccc(Cl)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIInChI=1S/C22H18ClF2N5/c23-14-3-1-2-13(4-14)16-8-27-9-17(21(16)30-10-12(7-26)11-30)22-28-19-6-15(24)5-18(25)20(19)29-22/h1-6,8-9,12H,7,10-11,26H2,(H,28,29)
InChIKeyKUYKYNLBOTYHIY-UHFFFAOYSA-N
MW425.87 g/mol
LogP4.62
Rot. Bonds4

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

[1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine (PubChem CID 139392693) has the molecular formula C22H18ClF2N5 and a molecular weight of 425.87 g/mol. Its IUPAC name is [1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine
PubChem CID139392693
Molecular FormulaC22H18ClF2N5
Molecular Weight425.87 g/mol
Exact Mass425.12
IUPAC Name[1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine
SMILESNCC1CN(c2c(-c3cccc(Cl)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIInChI=1S/C22H18ClF2N5/c23-14-3-1-2-13(4-14)16-8-27-9-17(21(16)30-10-12(7-26)11-30)22-28-19-6-15(24)5-18(25)20(19)29-22/h1-6,8-9,12H,7,10-11,26H2,(H,28,29)
InChIKeyKUYKYNLBOTYHIY-UHFFFAOYSA-N
XLogP4.62
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine?
The IUPAC name of [1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine (CID 139392693) is [1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine.
What is the SMILES notation for [1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine?
The canonical SMILES for [1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine is NCC1CN(c2c(-c3cccc(Cl)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1.
What is the InChIKey of [1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine?
The InChIKey is KUYKYNLBOTYHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5/c23-14-3-1-2-13(4-14)16-8-27-9-17(21(16)30-10-12(7-26)11-30)22-28-19-6-15(24)5-18(25)20(19)29-22/h1-6,8-9,12H,7,10-11,26H2,(H,28,29).
What are the key properties of [1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine?
[1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine has a molecular weight of 425.87 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine is sourced from PubChem (CID 139392693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).