tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine

C94H96Cl6F4N8O9S2 — CID 161145543

IUPACtert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine
SMILESC=C(C)c1cc(C2CN(CCc3ccccc3)C2)cc(-c2ccc(F)c(Cl)c2)n1.CC(C)(C)OC(=O)NCC(C)(O)c1cc(C2CN(CCc3ccccc3)C2)cc(-c2ccc(F)c(Cl)c2)n1.CC(COS(C)(=O)=O)(COS(C)(=O)=O)c1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1.Fc1ccc(-c2cc(C3CN(CCc4ccccc4)C3)cc(Cl)n2)cc1Cl
InChIInChI=1S/C30H35ClFN3O3.C25H24ClFN2.C22H19Cl2FN2.C17H18Cl2FNO6S2/c1-29(2,3)38-28(36)33-19-30(4,37)27-16-22(15-26(34-27)21-10-11-25(32)24(31)14-21)23-17-35(18-23)13-12-20-8-6-5-7-9-20;1-17(2)24-13-20(14-25(28-24)19-8-9-23(27)22(26)12-19)21-15-29(16-21)11-10-18-6-4-3-5-7-18;23-19-10-16(6-7-20(19)25)21-11-17(12-22(24)26-21)18-13-27(14-18)9-8-15-4-2-1-3-5-15;1-17(9-26-28(2,22)23,10-27-29(3,24)25)12-7-15(21-16(19)8-12)11-4-5-14(20)13(18)6-11/h5-11,14-16,23,37H,12-13,17-19H2,1-4H3,(H,33,36);3-9,12-14,21H,1,10-11,15-16H2,2H3;1-7,10-12,18H,8-9,13-14H2;4-8H,9-10H2,1-3H3
InChIKeyUNZQOCMSSIHFCY-UHFFFAOYSA-N
MW1834.69 g/mol
LogP21.37
Rot. Bonds27

About tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine

tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine (PubChem CID 161145543) has the molecular formula C94H96Cl6F4N8O9S2 and a molecular weight of 1834.69 g/mol. Its IUPAC name is tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine.

Molecular Properties

Compound Nametert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine
PubChem CID161145543
Molecular FormulaC94H96Cl6F4N8O9S2
Molecular Weight1834.69 g/mol
Exact Mass1830.48
IUPAC Nametert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine
SMILESC=C(C)c1cc(C2CN(CCc3ccccc3)C2)cc(-c2ccc(F)c(Cl)c2)n1.CC(C)(C)OC(=O)NCC(C)(O)c1cc(C2CN(CCc3ccccc3)C2)cc(-c2ccc(F)c(Cl)c2)n1.CC(COS(C)(=O)=O)(COS(C)(=O)=O)c1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1.Fc1ccc(-c2cc(C3CN(CCc4ccccc4)C3)cc(Cl)n2)cc1Cl
InChIInChI=1S/C30H35ClFN3O3.C25H24ClFN2.C22H19Cl2FN2.C17H18Cl2FNO6S2/c1-29(2,3)38-28(36)33-19-30(4,37)27-16-22(15-26(34-27)21-10-11-25(32)24(31)14-21)23-17-35(18-23)13-12-20-8-6-5-7-9-20;1-17(2)24-13-20(14-25(28-24)19-8-9-23(27)22(26)12-19)21-15-29(16-21)11-10-18-6-4-3-5-7-18;23-19-10-16(6-7-20(19)25)21-11-17(12-22(24)26-21)18-13-27(14-18)9-8-15-4-2-1-3-5-15;1-17(9-26-28(2,22)23,10-27-29(3,24)25)12-7-15(21-16(19)8-12)11-4-5-14(20)13(18)6-11/h5-11,14-16,23,37H,12-13,17-19H2,1-4H3,(H,33,36);3-9,12-14,21H,1,10-11,15-16H2,2H3;1-7,10-12,18H,8-9,13-14H2;4-8H,9-10H2,1-3H3
InChIKeyUNZQOCMSSIHFCY-UHFFFAOYSA-N
XLogP21.37
TPSA206.58 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.69
LogP ≤ 521.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine?
The IUPAC name of tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine (CID 161145543) is tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine.
What is the SMILES notation for tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine?
The canonical SMILES for tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine is C=C(C)c1cc(C2CN(CCc3ccccc3)C2)cc(-c2ccc(F)c(Cl)c2)n1.CC(C)(C)OC(=O)NCC(C)(O)c1cc(C2CN(CCc3ccccc3)C2)cc(-c2ccc(F)c(Cl)c2)n1.CC(COS(C)(=O)=O)(COS(C)(=O)=O)c1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1.Fc1ccc(-c2cc(C3CN(CCc4ccccc4)C3)cc(Cl)n2)cc1Cl.
What is the InChIKey of tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine?
The InChIKey is UNZQOCMSSIHFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN3O3.C25H24ClFN2.C22H19Cl2FN2.C17H18Cl2FNO6S2/c1-29(2,3)38-28(36)33-19-30(4,37)27-16-22(15-26(34-27)21-10-11-25(32)24(31)14-21)23-17-35(18-23)13-12-20-8-6-5-7-9-20;1-17(2)24-13-20(14-25(28-24)19-8-9-23(27)22(26)12-19)21-15-29(16-21)11-10-18-6-4-3-5-7-18;23-19-10-16(6-7-20(19)25)21-11-17(12-22(24)26-21)18-13-27(14-18)9-8-15-4-2-1-3-5-15;1-17(9-26-28(2,22)23,10-27-29(3,24)25)12-7-15(21-16(19)8-12)11-4-5-14(20)13(18)6-11/h5-11,14-16,23,37H,12-13,17-19H2,1-4H3,(H,33,36);3-9,12-14,21H,1,10-11,15-16H2,2H3;1-7,10-12,18H,8-9,13-14H2;4-8H,9-10H2,1-3H3.
What are the key properties of tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine?
tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine has a molecular weight of 1834.69 g/mol, XLogP of 21.37, 27 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-chloro-6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridine;[2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-methyl-3-methylsulfonyloxypropyl] methanesulfonate;2-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-6-prop-1-en-2-ylpyridine is sourced from PubChem (CID 161145543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).