benzyl (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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

C128H127ClF5N11O12 — CID 158778689

IUPACbenzyl (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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
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.CC(O)(CN)c1cc([C@]2(C)CCN2C(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1.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.C26H28FN3O3.2C26H25FN2O2.C23H20ClFN2O2/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;1-25(12-13-30(25)24(31)33-16-18-6-4-3-5-7-18)20-14-22(19-8-10-21(27)11-9-19)29-23(15-20)26(2,32)17-28;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/h5-13,16-17,32H,4,14-15,18H2,1-3H3;3-11,14-15,32H,12-13,16-17,28H2,1-2H3;2*4-12,15-16H,1,13-14,17H2,2-3H3;2-10,13-14H,11-12,15H2,1H3/t26-,27?;25-,26?;26-;;/m000../s1
InChIKeyIQUICLKSIWMVNW-TVDRNXTOSA-N
MW2141.93 g/mol
LogP28.23
Rot. Bonds26

About benzyl (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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

benzyl (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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 (PubChem CID 158778689) has the molecular formula C128H127ClF5N11O12 and a molecular weight of 2141.93 g/mol. Its IUPAC name is benzyl (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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.

Molecular Properties

Compound Namebenzyl (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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
PubChem CID158778689
Molecular FormulaC128H127ClF5N11O12
Molecular Weight2141.93 g/mol
Exact Mass2139.93
IUPAC Namebenzyl (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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
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.CC(O)(CN)c1cc([C@]2(C)CCN2C(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1.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.C26H28FN3O3.2C26H25FN2O2.C23H20ClFN2O2/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;1-25(12-13-30(25)24(31)33-16-18-6-4-3-5-7-18)20-14-22(19-8-10-21(27)11-9-19)29-23(15-20)26(2,32)17-28;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/h5-13,16-17,32H,4,14-15,18H2,1-3H3;3-11,14-15,32H,12-13,16-17,28H2,1-2H3;2*4-12,15-16H,1,13-14,17H2,2-3H3;2-10,13-14H,11-12,15H2,1H3/t26-,27?;25-,26?;26-;;/m000../s1
InChIKeyIQUICLKSIWMVNW-TVDRNXTOSA-N
XLogP28.23
TPSA278.63 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002141.93
LogP ≤ 528.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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?
The IUPAC name of benzyl (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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 (CID 158778689) is benzyl (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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.
What is the SMILES notation for benzyl (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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?
The canonical SMILES for benzyl (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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 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.CC(O)(CN)c1cc([C@]2(C)CCN2C(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1.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 (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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?
The InChIKey is IQUICLKSIWMVNW-TVDRNXTOSA-N. The full InChI is InChI=1S/C27H29FN2O3.C26H28FN3O3.2C26H25FN2O2.C23H20ClFN2O2/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;1-25(12-13-30(25)24(31)33-16-18-6-4-3-5-7-18)20-14-22(19-8-10-21(27)11-9-19)29-23(15-20)26(2,32)17-28;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/h5-13,16-17,32H,4,14-15,18H2,1-3H3;3-11,14-15,32H,12-13,16-17,28H2,1-2H3;2*4-12,15-16H,1,13-14,17H2,2-3H3;2-10,13-14H,11-12,15H2,1H3/t26-,27?;25-,26?;26-;;/m000../s1.
What are the key properties of benzyl (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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?
benzyl (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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 has a molecular weight of 2141.93 g/mol, XLogP of 28.23, 26 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]-2-methylazetidine-1-carboxylate;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 is sourced from PubChem (CID 158778689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).