(2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane

C89H112BrF9N12O12Si2 — CID 165074460

IUPAC(2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane
SMILESC.C.C[C@@H](Br)C(=O)Nc1ccc(Oc2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)cn1.C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2CO)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1.C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1.[O-][n+]1ccc([C@H]2CNCCC2(F)F)cc1
InChIInChI=1S/C31H39F3N4O4Si.C25H25F3N4O4.C21H28BrFN2O3Si.C10H12F2N2O.2CH4/c1-21(37-16-13-31(33,34)26(19-37)22-11-14-38(40)15-12-22)29(39)36-28-10-8-25(18-35-28)42-27-9-7-24(32)17-23(27)20-41-43(5,6)30(2,3)4;1-16(31-11-8-25(27,28)21(14-31)17-6-9-32(35)10-7-17)24(34)30-23-5-3-20(13-29-23)36-22-4-2-19(26)12-18(22)15-33;1-14(22)20(26)25-19-10-8-17(12-24-19)28-18-9-7-16(23)11-15(18)13-27-29(5,6)21(2,3)4;11-10(12)3-4-13-7-9(10)8-1-5-14(15)6-2-8;;/h7-12,14-15,17-18,21,26H,13,16,19-20H2,1-6H3,(H,35,36,39);2-7,9-10,12-13,16,21,33H,8,11,14-15H2,1H3,(H,29,30,34);7-12,14H,13H2,1-6H3,(H,24,25,26);1-2,5-6,9,13H,3-4,7H2;2*1H4/t21-,26+;16-,21+;14-;9-;;/m0011../s1
InChIKeyUBOOTXAJYHRMAR-JHBACXHNSA-N
MW1849.00 g/mol
LogP18.77
Rot. Bonds24

About (2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane

(2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane (PubChem CID 165074460) has the molecular formula C89H112BrF9N12O12Si2 and a molecular weight of 1849.00 g/mol. Its IUPAC name is (2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane.

Molecular Properties

Compound Name(2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane
PubChem CID165074460
Molecular FormulaC89H112BrF9N12O12Si2
Molecular Weight1849.00 g/mol
Exact Mass1846.71
IUPAC Name(2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane
SMILESC.C.C[C@@H](Br)C(=O)Nc1ccc(Oc2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)cn1.C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2CO)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1.C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1.[O-][n+]1ccc([C@H]2CNCCC2(F)F)cc1
InChIInChI=1S/C31H39F3N4O4Si.C25H25F3N4O4.C21H28BrFN2O3Si.C10H12F2N2O.2CH4/c1-21(37-16-13-31(33,34)26(19-37)22-11-14-38(40)15-12-22)29(39)36-28-10-8-25(18-35-28)42-27-9-7-24(32)17-23(27)20-41-43(5,6)30(2,3)4;1-16(31-11-8-25(27,28)21(14-31)17-6-9-32(35)10-7-17)24(34)30-23-5-3-20(13-29-23)36-22-4-2-19(26)12-18(22)15-33;1-14(22)20(26)25-19-10-8-17(12-24-19)28-18-9-7-16(23)11-15(18)13-27-29(5,6)21(2,3)4;11-10(12)3-4-13-7-9(10)8-1-5-14(15)6-2-8;;/h7-12,14-15,17-18,21,26H,13,16,19-20H2,1-6H3,(H,35,36,39);2-7,9-10,12-13,16,21,33H,8,11,14-15H2,1H3,(H,29,30,34);7-12,14H,13H2,1-6H3,(H,24,25,26);1-2,5-6,9,13H,3-4,7H2;2*1H4/t21-,26+;16-,21+;14-;9-;;/m0011../s1
InChIKeyUBOOTXAJYHRMAR-JHBACXHNSA-N
XLogP18.77
TPSA291.68 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001849.00
LogP ≤ 518.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane?
The IUPAC name of (2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane (CID 165074460) is (2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane.
What is the SMILES notation for (2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane?
The canonical SMILES for (2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane is C.C.C[C@@H](Br)C(=O)Nc1ccc(Oc2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)cn1.C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2CO)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1.C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1.[O-][n+]1ccc([C@H]2CNCCC2(F)F)cc1.
What is the InChIKey of (2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane?
The InChIKey is UBOOTXAJYHRMAR-JHBACXHNSA-N. The full InChI is InChI=1S/C31H39F3N4O4Si.C25H25F3N4O4.C21H28BrFN2O3Si.C10H12F2N2O.2CH4/c1-21(37-16-13-31(33,34)26(19-37)22-11-14-38(40)15-12-22)29(39)36-28-10-8-25(18-35-28)42-27-9-7-24(32)17-23(27)20-41-43(5,6)30(2,3)4;1-16(31-11-8-25(27,28)21(14-31)17-6-9-32(35)10-7-17)24(34)30-23-5-3-20(13-29-23)36-22-4-2-19(26)12-18(22)15-33;1-14(22)20(26)25-19-10-8-17(12-24-19)28-18-9-7-16(23)11-15(18)13-27-29(5,6)21(2,3)4;11-10(12)3-4-13-7-9(10)8-1-5-14(15)6-2-8;;/h7-12,14-15,17-18,21,26H,13,16,19-20H2,1-6H3,(H,35,36,39);2-7,9-10,12-13,16,21,33H,8,11,14-15H2,1H3,(H,29,30,34);7-12,14H,13H2,1-6H3,(H,24,25,26);1-2,5-6,9,13H,3-4,7H2;2*1H4/t21-,26+;16-,21+;14-;9-;;/m0011../s1.
What are the key properties of (2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane?
(2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane has a molecular weight of 1849.00 g/mol, XLogP of 18.77, 24 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]propanamide;(2S)-N-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenoxy]-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide;(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide;4-[(3S)-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium;methane is sourced from PubChem (CID 165074460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).