lithium;5-[[(1R)-1-[2-[(2S)-1-aminopropan-2-yl]oxy-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide

C85H100F4LiN19O16 — CID 157279431

About lithium;5-[[(1R)-1-[2-[(2S)-1-aminopropan-2-yl]oxy-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide

lithium;5-[[(1R)-1-[2-[(2S)-1-aminopropan-2-yl]oxy-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide (PubChem CID 157279431) has the molecular formula C85H100F4LiN19O16 and a molecular weight of 1726.78 g/mol. Its IUPAC name is lithium;5-[[(1R)-1-[2-[(2S)-1-aminopropan-2-yl]oxy-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;5-[[(1R)-1-[2-[(2S)-1-aminopropan-2-yl]oxy-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide
• PubChem CID: 157279431
• Molecular Formula: C85H100F4LiN19O16
• Molecular Weight: 1726.78 g/mol
• Exact Mass: 1725.77
• IUPAC Name: lithium;5-[[(1R)-1-[2-[(2S)-1-aminopropan-2-yl]oxy-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide
• SMILES: CCOC(=O)c1cnn2ccc(N[C@H](C)c3cc(F)ccc3O[C@@H](C)CCC(=O)OC(C)(C)C)nc12.C[C@@H](CN)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C(=O)O)c2n1.C[C@@H](CNC(=O)OC(C)(C)C)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C(=O)O)c2n1.C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1.[Li+].[OH-]
• InChI: InChI=1S/C26H33FN4O5.C23H28FN5O5.C18H20FN5O3.C18H18FN5O2.Li.H2O/c1-7-34-25(33)20-15-28-31-13-12-22(30-24(20)31)29-17(3)19-14-18(27)9-10-21(19)35-16(2)8-11-23(32)36-26(4,5)6;1-13(11-25-22(32)34-23(3,4)5)33-18-7-6-15(24)10-16(18)14(2)27-19-8-9-29-20(28-19)17(12-26-29)21(30)31;1-10(8-20)27-15-4-3-12(19)7-13(15)11(2)22-16-5-6-24-17(23-16)14(9-21-24)18(25)26;1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10;;/h9-10,12-17H,7-8,11H2,1-6H3,(H,29,30);6-10,12-14H,11H2,1-5H3,(H,25,32)(H,27,28)(H,30,31);3-7,9-11H,8,20H2,1-2H3,(H,22,23)(H,25,26);3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23);;1H2/q;;;;+1;/p-1/t16-,17+;13-,14+;2*10-,11+;;/m0000../s1
• InChIKey: AZMHQESWSXHERM-VQVOCHAYSA-M
• XLogP: 10.98
• TPSA: 456.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1726.78
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;5-[[(1R)-1-[2-[(2S)-1-aminopropan-2-yl]oxy-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide?

The IUPAC name of lithium;5-[[(1R)-1-[2-[(2S)-1-aminopropan-2-yl]oxy-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide (CID 157279431) is lithium;5-[[(1R)-1-[2-[(2S)-1-aminopropan-2-yl]oxy-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide.

What is the SMILES notation for lithium;5-[[(1R)-1-[2-[(2S)-1-aminopropan-2-yl]oxy-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide?

The canonical SMILES for lithium;5-[[(1R)-1-[2-[(2S)-1-aminopropan-2-yl]oxy-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide is CCOC(=O)c1cnn2ccc(N[C@H](C)c3cc(F)ccc3O[C@@H](C)CCC(=O)OC(C)(C)C)nc12.C[C@@H](CN)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C(=O)O)c2n1.C[C@@H](CNC(=O)OC(C)(C)C)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C(=O)O)c2n1.C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1.[Li+].[OH-].

What is the InChIKey of lithium;5-[[(1R)-1-[2-[(2S)-1-aminopropan-2-yl]oxy-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide?

The InChIKey is AZMHQESWSXHERM-VQVOCHAYSA-M. The full InChI is InChI=1S/C26H33FN4O5.C23H28FN5O5.C18H20FN5O3.C18H18FN5O2.Li.H2O/c1-7-34-25(33)20-15-28-31-13-12-22(30-24(20)31)29-17(3)19-14-18(27)9-10-21(19)35-16(2)8-11-23(32)36-26(4,5)6;1-13(11-25-22(32)34-23(3,4)5)33-18-7-6-15(24)10-16(18)14(2)27-19-8-9-29-20(28-19)17(12-26-29)21(30)31;1-10(8-20)27-15-4-3-12(19)7-13(15)11(2)22-16-5-6-24-17(23-16)14(9-21-24)18(25)26;1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10;;/h9-10,12-17H,7-8,11H2,1-6H3,(H,29,30);6-10,12-14H,11H2,1-5H3,(H,25,32)(H,27,28)(H,30,31);3-7,9-11H,8,20H2,1-2H3,(H,22,23)(H,25,26);3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23);;1H2/q;;;;+1;/p-1/t16-,17+;13-,14+;2*10-,11+;;/m0000../s1.

What are the key properties of lithium;5-[[(1R)-1-[2-[(2S)-1-aminopropan-2-yl]oxy-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide?

lithium;5-[[(1R)-1-[2-[(2S)-1-aminopropan-2-yl]oxy-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide has a molecular weight of 1726.78 g/mol, XLogP of 10.98, 25 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;5-[[(1R)-1-[2-[(2S)-1-aminopropan-2-yl]oxy-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide is sourced from PubChem (CID 157279431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).