1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol

C20H18ClFN4OS — CID 166716844

IUPAC1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol
SMILESCc1ccc(F)cc1-c1nc(NSc2cccc(N3CC(O)C3)n2)ccc1Cl
InChIInChI=1S/C20H18ClFN4OS/c1-12-5-6-13(22)9-15(12)20-16(21)7-8-17(23-20)25-28-19-4-2-3-18(24-19)26-10-14(27)11-26/h2-9,14,27H,10-11H2,1H3,(H,23,25)
InChIKeyJRCUOGKIAWVDTG-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.54
Rot. Bonds5

About 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol

1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol (PubChem CID 166716844) has the molecular formula C20H18ClFN4OS and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol
PubChem CID166716844
Molecular FormulaC20H18ClFN4OS
Molecular Weight416.91 g/mol
Exact Mass416.09
IUPAC Name1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol
SMILESCc1ccc(F)cc1-c1nc(NSc2cccc(N3CC(O)C3)n2)ccc1Cl
InChIInChI=1S/C20H18ClFN4OS/c1-12-5-6-13(22)9-15(12)20-16(21)7-8-17(23-20)25-28-19-4-2-3-18(24-19)26-10-14(27)11-26/h2-9,14,27H,10-11H2,1H3,(H,23,25)
InChIKeyJRCUOGKIAWVDTG-UHFFFAOYSA-N
XLogP4.54
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol?
The IUPAC name of 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol (CID 166716844) is 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol.
What is the SMILES notation for 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol?
The canonical SMILES for 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol is Cc1ccc(F)cc1-c1nc(NSc2cccc(N3CC(O)C3)n2)ccc1Cl.
What is the InChIKey of 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol?
The InChIKey is JRCUOGKIAWVDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4OS/c1-12-5-6-13(22)9-15(12)20-16(21)7-8-17(23-20)25-28-19-4-2-3-18(24-19)26-10-14(27)11-26/h2-9,14,27H,10-11H2,1H3,(H,23,25).
What are the key properties of 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol?
1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol has a molecular weight of 416.91 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol is sourced from PubChem (CID 166716844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).