3-chloro-5-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]sulfonyl-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyridin-2-amine

C21H23ClFN3O3S — CID 167776372

IUPAC3-chloro-5-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]sulfonyl-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyridin-2-amine
SMILESO=S(=O)(c1cnc(NCC23COC(C2)C3)c(Cl)c1)N1CC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H23ClFN3O3S/c22-19-6-18(9-24-20(19)25-12-21-7-17(8-21)29-13-21)30(27,28)26-10-15(11-26)5-14-1-3-16(23)4-2-14/h1-4,6,9,15,17H,5,7-8,10-13H2,(H,24,25)
InChIKeyNIAFQANNTDLGMP-UHFFFAOYSA-N
MW451.95 g/mol
LogP3.33
Rot. Bonds7

About 3-chloro-5-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]sulfonyl-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyridin-2-amine

3-chloro-5-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]sulfonyl-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyridin-2-amine (PubChem CID 167776372) has the molecular formula C21H23ClFN3O3S and a molecular weight of 451.95 g/mol. Its IUPAC name is 3-chloro-5-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]sulfonyl-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-5-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]sulfonyl-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyridin-2-amine
PubChem CID167776372
Molecular FormulaC21H23ClFN3O3S
Molecular Weight451.95 g/mol
Exact Mass451.11
IUPAC Name3-chloro-5-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]sulfonyl-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyridin-2-amine
SMILESO=S(=O)(c1cnc(NCC23COC(C2)C3)c(Cl)c1)N1CC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H23ClFN3O3S/c22-19-6-18(9-24-20(19)25-12-21-7-17(8-21)29-13-21)30(27,28)26-10-15(11-26)5-14-1-3-16(23)4-2-14/h1-4,6,9,15,17H,5,7-8,10-13H2,(H,24,25)
InChIKeyNIAFQANNTDLGMP-UHFFFAOYSA-N
XLogP3.33
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]sulfonyl-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyridin-2-amine?
The IUPAC name of 3-chloro-5-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]sulfonyl-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyridin-2-amine (CID 167776372) is 3-chloro-5-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]sulfonyl-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 3-chloro-5-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]sulfonyl-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyridin-2-amine?
The canonical SMILES for 3-chloro-5-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]sulfonyl-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyridin-2-amine is O=S(=O)(c1cnc(NCC23COC(C2)C3)c(Cl)c1)N1CC(Cc2ccc(F)cc2)C1.
What is the InChIKey of 3-chloro-5-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]sulfonyl-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyridin-2-amine?
The InChIKey is NIAFQANNTDLGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O3S/c22-19-6-18(9-24-20(19)25-12-21-7-17(8-21)29-13-21)30(27,28)26-10-15(11-26)5-14-1-3-16(23)4-2-14/h1-4,6,9,15,17H,5,7-8,10-13H2,(H,24,25).
What are the key properties of 3-chloro-5-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]sulfonyl-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyridin-2-amine?
3-chloro-5-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]sulfonyl-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyridin-2-amine has a molecular weight of 451.95 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-[(4-fluorophenyl)methyl]azetidin-1-yl]sulfonyl-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 167776372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).