1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-6-(3,3-difluoroazetidin-1-yl)benzimidazol-2-amine

C22H18ClF2N5O — CID 118859346

IUPAC1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-6-(3,3-difluoroazetidin-1-yl)benzimidazol-2-amine
SMILESNc1nc2ccc(N3CC(F)(F)C3)cc2n1Cc1ccc(Oc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H18ClF2N5O/c23-15-3-8-20(27-10-15)31-17-5-1-14(2-6-17)11-30-19-9-16(29-12-22(24,25)13-29)4-7-18(19)28-21(30)26/h1-10H,11-13H2,(H2,26,28)
InChIKeyBZNQFRDEQMBXKQ-UHFFFAOYSA-N
MW441.87 g/mol
LogP4.96
Rot. Bonds5

About 1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-6-(3,3-difluoroazetidin-1-yl)benzimidazol-2-amine

1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-6-(3,3-difluoroazetidin-1-yl)benzimidazol-2-amine (PubChem CID 118859346) has the molecular formula C22H18ClF2N5O and a molecular weight of 441.87 g/mol. Its IUPAC name is 1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-6-(3,3-difluoroazetidin-1-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-6-(3,3-difluoroazetidin-1-yl)benzimidazol-2-amine
PubChem CID118859346
Molecular FormulaC22H18ClF2N5O
Molecular Weight441.87 g/mol
Exact Mass441.12
IUPAC Name1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-6-(3,3-difluoroazetidin-1-yl)benzimidazol-2-amine
SMILESNc1nc2ccc(N3CC(F)(F)C3)cc2n1Cc1ccc(Oc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H18ClF2N5O/c23-15-3-8-20(27-10-15)31-17-5-1-14(2-6-17)11-30-19-9-16(29-12-22(24,25)13-29)4-7-18(19)28-21(30)26/h1-10H,11-13H2,(H2,26,28)
InChIKeyBZNQFRDEQMBXKQ-UHFFFAOYSA-N
XLogP4.96
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-6-(3,3-difluoroazetidin-1-yl)benzimidazol-2-amine?
The IUPAC name of 1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-6-(3,3-difluoroazetidin-1-yl)benzimidazol-2-amine (CID 118859346) is 1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-6-(3,3-difluoroazetidin-1-yl)benzimidazol-2-amine.
What is the SMILES notation for 1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-6-(3,3-difluoroazetidin-1-yl)benzimidazol-2-amine?
The canonical SMILES for 1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-6-(3,3-difluoroazetidin-1-yl)benzimidazol-2-amine is Nc1nc2ccc(N3CC(F)(F)C3)cc2n1Cc1ccc(Oc2ccc(Cl)cn2)cc1.
What is the InChIKey of 1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-6-(3,3-difluoroazetidin-1-yl)benzimidazol-2-amine?
The InChIKey is BZNQFRDEQMBXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O/c23-15-3-8-20(27-10-15)31-17-5-1-14(2-6-17)11-30-19-9-16(29-12-22(24,25)13-29)4-7-18(19)28-21(30)26/h1-10H,11-13H2,(H2,26,28).
What are the key properties of 1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-6-(3,3-difluoroazetidin-1-yl)benzimidazol-2-amine?
1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-6-(3,3-difluoroazetidin-1-yl)benzimidazol-2-amine has a molecular weight of 441.87 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-6-(3,3-difluoroazetidin-1-yl)benzimidazol-2-amine is sourced from PubChem (CID 118859346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).