lithium;tert-butyl (2S,3R)-3-cyclopropyl-3-(3-hydroxyphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoic acid;methyl 3-(bromomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;2-methylpentane;2,2,2-trifluoroacetaldehyde;hydroxide

C147H183BrF8LiN9O24 — CID 165013576

About lithium;tert-butyl (2S,3R)-3-cyclopropyl-3-(3-hydroxyphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoic acid;methyl 3-(bromomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;2-methylpentane;2,2,2-trifluoroacetaldehyde;hydroxide

lithium;tert-butyl (2S,3R)-3-cyclopropyl-3-(3-hydroxyphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoic acid;methyl 3-(bromomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;2-methylpentane;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 165013576) has the molecular formula C147H183BrF8LiN9O24 and a molecular weight of 2698.95 g/mol. Its IUPAC name is lithium;tert-butyl (2S,3R)-3-cyclopropyl-3-(3-hydroxyphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoic acid;methyl 3-(bromomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;2-methylpentane;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: lithium;tert-butyl (2S,3R)-3-cyclopropyl-3-(3-hydroxyphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoic acid;methyl 3-(bromomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;2-methylpentane;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 165013576
• Molecular Formula: C147H183BrF8LiN9O24
• Molecular Weight: 2698.95 g/mol
• Exact Mass: 2696.26
• IUPAC Name: lithium;tert-butyl (2S,3R)-3-cyclopropyl-3-(3-hydroxyphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoic acid;methyl 3-(bromomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;2-methylpentane;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: CCCC(C)C.CCN(Cc1cc(C(=O)O)ccc1-c1cc(OC)ncc1F)C(C)C.CCN(Cc1cc(C(=O)OC)ccc1-c1cc(OC)ncc1F)C(C)C.CCN(Cc1cc(C(=O)Oc2cccc(C(C3CC3)[C@H](C)C(=O)O)c2)ccc1-c1cc(OC)ncc1F)C(C)C.CCN(Cc1cc(C(=O)Oc2cccc(C(C3CC3)[C@H](C)C(=O)OC(C)(C)C)c2)ccc1-c1cc(OC)ncc1F)C(C)C.COC(=O)c1ccc(-c2cc(OC)ncc2F)c(CBr)c1.C[C@H](C(=O)OC(C)(C)C)[C@H](c1cccc(O)c1)C1CC1.O=CC(F)(F)F.[Li+].[OH-]
• InChI: InChI=1S/C36H45FN2O5.C32H37FN2O5.C20H25FN2O3.C19H23FN2O3.C17H24O3.C15H13BrFNO3.C6H14.C2HF3O.Li.H2O/c1-9-39(22(2)3)21-27-17-26(15-16-29(27)30-19-32(42-8)38-20-31(30)37)35(41)43-28-12-10-11-25(18-28)33(24-13-14-24)23(4)34(40)44-36(5,6)7;1-6-35(19(2)3)18-24-14-23(12-13-26(24)27-16-29(39-5)34-17-28(27)33)32(38)40-25-9-7-8-22(15-25)30(21-10-11-21)20(4)31(36)37;1-6-23(13(2)3)12-15-9-14(20(24)26-5)7-8-16(15)17-10-19(25-4)22-11-18(17)21;1-5-22(12(2)3)11-14-8-13(19(23)24)6-7-15(14)16-9-18(25-4)21-10-17(16)20;1-11(16(19)20-17(2,3)4)15(12-8-9-12)13-6-5-7-14(18)10-13;1-20-14-6-12(13(17)8-18-14)11-4-3-9(15(19)21-2)5-10(11)7-16;1-4-5-6(2)3;3-2(4,5)1-6;;/h10-12,15-20,22-24,33H,9,13-14,21H2,1-8H3;7-9,12-17,19-21,30H,6,10-11,18H2,1-5H3,(H,36,37);7-11,13H,6,12H2,1-5H3;6-10,12H,5,11H2,1-4H3,(H,23,24);5-7,10-12,15,18H,8-9H2,1-4H3;3-6,8H,7H2,1-2H3;6H,4-5H2,1-3H3;1H;;1H2/q;;;;;;;;+1;/p-1/t23-,33?;20-,30?;;;11-,15-;;;;;/m00..0...../s1
• InChIKey: KBIMZPMYRLBLQV-XIMIPJBQSA-M
• XLogP: 29.57
• TPSA: 423.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 48
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2698.95
LogP ≤ 5	29.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl (2S,3R)-3-cyclopropyl-3-(3-hydroxyphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoic acid;methyl 3-(bromomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;2-methylpentane;2,2,2-trifluoroacetaldehyde;hydroxide?

The IUPAC name of lithium;tert-butyl (2S,3R)-3-cyclopropyl-3-(3-hydroxyphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoic acid;methyl 3-(bromomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;2-methylpentane;2,2,2-trifluoroacetaldehyde;hydroxide (CID 165013576) is lithium;tert-butyl (2S,3R)-3-cyclopropyl-3-(3-hydroxyphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoic acid;methyl 3-(bromomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;2-methylpentane;2,2,2-trifluoroacetaldehyde;hydroxide.

What is the SMILES notation for lithium;tert-butyl (2S,3R)-3-cyclopropyl-3-(3-hydroxyphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoic acid;methyl 3-(bromomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;2-methylpentane;2,2,2-trifluoroacetaldehyde;hydroxide?

The canonical SMILES for lithium;tert-butyl (2S,3R)-3-cyclopropyl-3-(3-hydroxyphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoic acid;methyl 3-(bromomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;2-methylpentane;2,2,2-trifluoroacetaldehyde;hydroxide is CCCC(C)C.CCN(Cc1cc(C(=O)O)ccc1-c1cc(OC)ncc1F)C(C)C.CCN(Cc1cc(C(=O)OC)ccc1-c1cc(OC)ncc1F)C(C)C.CCN(Cc1cc(C(=O)Oc2cccc(C(C3CC3)[C@H](C)C(=O)O)c2)ccc1-c1cc(OC)ncc1F)C(C)C.CCN(Cc1cc(C(=O)Oc2cccc(C(C3CC3)[C@H](C)C(=O)OC(C)(C)C)c2)ccc1-c1cc(OC)ncc1F)C(C)C.COC(=O)c1ccc(-c2cc(OC)ncc2F)c(CBr)c1.C[C@H](C(=O)OC(C)(C)C)[C@H](c1cccc(O)c1)C1CC1.O=CC(F)(F)F.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl (2S,3R)-3-cyclopropyl-3-(3-hydroxyphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoic acid;methyl 3-(bromomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;2-methylpentane;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is KBIMZPMYRLBLQV-XIMIPJBQSA-M. The full InChI is InChI=1S/C36H45FN2O5.C32H37FN2O5.C20H25FN2O3.C19H23FN2O3.C17H24O3.C15H13BrFNO3.C6H14.C2HF3O.Li.H2O/c1-9-39(22(2)3)21-27-17-26(15-16-29(27)30-19-32(42-8)38-20-31(30)37)35(41)43-28-12-10-11-25(18-28)33(24-13-14-24)23(4)34(40)44-36(5,6)7;1-6-35(19(2)3)18-24-14-23(12-13-26(24)27-16-29(39-5)34-17-28(27)33)32(38)40-25-9-7-8-22(15-25)30(21-10-11-21)20(4)31(36)37;1-6-23(13(2)3)12-15-9-14(20(24)26-5)7-8-16(15)17-10-19(25-4)22-11-18(17)21;1-5-22(12(2)3)11-14-8-13(19(23)24)6-7-15(14)16-9-18(25-4)21-10-17(16)20;1-11(16(19)20-17(2,3)4)15(12-8-9-12)13-6-5-7-14(18)10-13;1-20-14-6-12(13(17)8-18-14)11-4-3-9(15(19)21-2)5-10(11)7-16;1-4-5-6(2)3;3-2(4,5)1-6;;/h10-12,15-20,22-24,33H,9,13-14,21H2,1-8H3;7-9,12-17,19-21,30H,6,10-11,18H2,1-5H3,(H,36,37);7-11,13H,6,12H2,1-5H3;6-10,12H,5,11H2,1-4H3,(H,23,24);5-7,10-12,15,18H,8-9H2,1-4H3;3-6,8H,7H2,1-2H3;6H,4-5H2,1-3H3;1H;;1H2/q;;;;;;;;+1;/p-1/t23-,33?;20-,30?;;;11-,15-;;;;;/m00..0...../s1.

What are the key properties of lithium;tert-butyl (2S,3R)-3-cyclopropyl-3-(3-hydroxyphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoic acid;methyl 3-(bromomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;2-methylpentane;2,2,2-trifluoroacetaldehyde;hydroxide?

lithium;tert-butyl (2S,3R)-3-cyclopropyl-3-(3-hydroxyphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoic acid;methyl 3-(bromomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;2-methylpentane;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 2698.95 g/mol, XLogP of 29.57, 48 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl (2S,3R)-3-cyclopropyl-3-(3-hydroxyphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoic acid;methyl 3-(bromomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;2-methylpentane;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 165013576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).