benzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine

C117H113Cl2F5N10O9 — CID 159739882

IUPACbenzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine
SMILESC=C(C)c1cc(C2(C)CCN2C(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1.C=C(C)c1cc([C@]2(C)CCN2C(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1.CC1(c2cc(Cl)nc(-c3ccc(F)cc3)c2)CCN1.CC1(c2cc(Cl)nc(-c3ccc(F)cc3)c2)CCN1C(=O)OCc1ccccc1.CCC(C)(O)c1cc([C@]2(C)CCN2C(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C27H29FN2O3.2C26H25FN2O2.C23H20ClFN2O2.C15H14ClFN2/c1-4-27(3,32)24-17-21(16-23(29-24)20-10-12-22(28)13-11-20)26(2)14-15-30(26)25(31)33-18-19-8-6-5-7-9-19;2*1-18(2)23-15-21(16-24(28-23)20-9-11-22(27)12-10-20)26(3)13-14-29(26)25(30)31-17-19-7-5-4-6-8-19;1-23(11-12-27(23)22(28)29-15-16-5-3-2-4-6-16)18-13-20(26-21(24)14-18)17-7-9-19(25)10-8-17;1-15(6-7-18-15)11-8-13(19-14(16)9-11)10-2-4-12(17)5-3-10/h5-13,16-17,32H,4,14-15,18H2,1-3H3;2*4-12,15-16H,1,13-14,17H2,2-3H3;2-10,13-14H,11-12,15H2,1H3;2-5,8-9,18H,6-7H2,1H3/t26-,27?;26-;;;/m00.../s1
InChIKeyNCHWRKUYTKMLEK-KWPMVDOUSA-N
MW1969.15 g/mol
LogP27.67
Rot. Bonds22

About benzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine

benzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine (PubChem CID 159739882) has the molecular formula C117H113Cl2F5N10O9 and a molecular weight of 1969.15 g/mol. Its IUPAC name is benzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine.

Molecular Properties

Compound Namebenzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine
PubChem CID159739882
Molecular FormulaC117H113Cl2F5N10O9
Molecular Weight1969.15 g/mol
Exact Mass1966.80
IUPAC Namebenzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine
SMILESC=C(C)c1cc(C2(C)CCN2C(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1.C=C(C)c1cc([C@]2(C)CCN2C(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1.CC1(c2cc(Cl)nc(-c3ccc(F)cc3)c2)CCN1.CC1(c2cc(Cl)nc(-c3ccc(F)cc3)c2)CCN1C(=O)OCc1ccccc1.CCC(C)(O)c1cc([C@]2(C)CCN2C(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C27H29FN2O3.2C26H25FN2O2.C23H20ClFN2O2.C15H14ClFN2/c1-4-27(3,32)24-17-21(16-23(29-24)20-10-12-22(28)13-11-20)26(2)14-15-30(26)25(31)33-18-19-8-6-5-7-9-19;2*1-18(2)23-15-21(16-24(28-23)20-9-11-22(27)12-10-20)26(3)13-14-29(26)25(30)31-17-19-7-5-4-6-8-19;1-23(11-12-27(23)22(28)29-15-16-5-3-2-4-6-16)18-13-20(26-21(24)14-18)17-7-9-19(25)10-8-17;1-15(6-7-18-15)11-8-13(19-14(16)9-11)10-2-4-12(17)5-3-10/h5-13,16-17,32H,4,14-15,18H2,1-3H3;2*4-12,15-16H,1,13-14,17H2,2-3H3;2-10,13-14H,11-12,15H2,1H3;2-5,8-9,18H,6-7H2,1H3/t26-,27?;26-;;;/m00.../s1
InChIKeyNCHWRKUYTKMLEK-KWPMVDOUSA-N
XLogP27.67
TPSA214.87 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001969.15
LogP ≤ 527.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze benzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine?
The IUPAC name of benzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine (CID 159739882) is benzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine.
What is the SMILES notation for benzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine?
The canonical SMILES for benzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine is C=C(C)c1cc(C2(C)CCN2C(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1.C=C(C)c1cc([C@]2(C)CCN2C(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1.CC1(c2cc(Cl)nc(-c3ccc(F)cc3)c2)CCN1.CC1(c2cc(Cl)nc(-c3ccc(F)cc3)c2)CCN1C(=O)OCc1ccccc1.CCC(C)(O)c1cc([C@]2(C)CCN2C(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of benzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine?
The InChIKey is NCHWRKUYTKMLEK-KWPMVDOUSA-N. The full InChI is InChI=1S/C27H29FN2O3.2C26H25FN2O2.C23H20ClFN2O2.C15H14ClFN2/c1-4-27(3,32)24-17-21(16-23(29-24)20-10-12-22(28)13-11-20)26(2)14-15-30(26)25(31)33-18-19-8-6-5-7-9-19;2*1-18(2)23-15-21(16-24(28-23)20-9-11-22(27)12-10-20)26(3)13-14-29(26)25(30)31-17-19-7-5-4-6-8-19;1-23(11-12-27(23)22(28)29-15-16-5-3-2-4-6-16)18-13-20(26-21(24)14-18)17-7-9-19(25)10-8-17;1-15(6-7-18-15)11-8-13(19-14(16)9-11)10-2-4-12(17)5-3-10/h5-13,16-17,32H,4,14-15,18H2,1-3H3;2*4-12,15-16H,1,13-14,17H2,2-3H3;2-10,13-14H,11-12,15H2,1H3;2-5,8-9,18H,6-7H2,1H3/t26-,27?;26-;;;/m00.../s1.
What are the key properties of benzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine?
benzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine has a molecular weight of 1969.15 g/mol, XLogP of 27.67, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl (2S)-2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;benzyl 2-[2-(4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-methylazetidine-1-carboxylate;2-chloro-6-(4-fluorophenyl)-4-(2-methylazetidin-2-yl)pyridine is sourced from PubChem (CID 159739882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).