lithium;tert-butyl 1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylic acid;1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylic acid;methyl 1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylate;hydroxide;hydrochloride

C101H103Cl4F3LiN35O15 — CID 158447090

About lithium;tert-butyl 1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylic acid;1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylic acid;methyl 1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylate;hydroxide;hydrochloride

lithium;tert-butyl 1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylic acid;1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylic acid;methyl 1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylate;hydroxide;hydrochloride (PubChem CID 158447090) has the molecular formula C101H103Cl4F3LiN35O15 and a molecular weight of 2252.91 g/mol. Its IUPAC name is lithium;tert-butyl 1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylic acid;1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylic acid;methyl 1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;tert-butyl 1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylic acid;1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylic acid;methyl 1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylate;hydroxide;hydrochloride
• PubChem CID: 158447090
• Molecular Formula: C101H103Cl4F3LiN35O15
• Molecular Weight: 2252.91 g/mol
• Exact Mass: 2249.72
• IUPAC Name: lithium;tert-butyl 1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylic acid;1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylic acid;methyl 1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylate;hydroxide;hydrochloride
• SMILES: COC(=O)C1CN(c2cc(C3CC3)nn3cc(Cn4cc(C(=O)CCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)C1.COC(=O)C1CN(c2cc(C3CC3)nn3cc(Cn4cc(C(=O)O)nn4)nc23)C1.COC(=O)C1CN(c2cc(C3CC3)nn3cc(Cn4cc(C(=O)OC(C)(C)C)nn4)nc23)C1.Cl.NCc1ncn2ccc(Cl)c(F)c12.O=C(CCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3nc(C4CC4)cc(N4CC(C(=O)O)C4)c3n2)nn1.[Li+].[OH-]
• InChI: InChI=1S/C27H25ClFN9O3.C26H23ClFN9O3.C22H27N7O4.C18H19N7O4.C8H7ClFN3.ClH.Li.H2O/c1-41-27(40)16-9-36(10-16)22-8-20(15-2-3-15)33-38-12-17(31-26(22)38)11-37-13-21(32-34-37)23(39)5-4-19-25-24(29)18(28)6-7-35(25)14-30-19;27-17-5-6-34-13-29-18(24(34)23(17)28)3-4-22(38)20-12-36(33-31-20)10-16-11-37-25(30-16)21(7-19(32-37)14-1-2-14)35-8-15(9-35)26(39)40;1-22(2,3)33-21(31)17-12-28(26-24-17)10-15-11-29-19(23-15)18(7-16(25-29)13-5-6-13)27-8-14(9-27)20(30)32-4;1-29-18(28)11-5-23(6-11)15-4-13(10-2-3-10)21-25-8-12(19-16(15)25)7-24-9-14(17(26)27)20-22-24;9-5-1-2-13-4-12-6(3-11)8(13)7(5)10;;;/h6-8,12-16H,2-5,9-11H2,1H3;5-7,11-15H,1-4,8-10H2,(H,39,40);7,11-14H,5-6,8-10H2,1-4H3;4,8-11H,2-3,5-7H2,1H3,(H,26,27);1-2,4H,3,11H2;1H;;1H2/q;;;;;;+1;/p-1
• InChIKey: SMBKZUZFTMBREJ-UHFFFAOYSA-M
• XLogP: 7.33
• TPSA: 578.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 48
• Rotatable Bonds: 31
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2252.91
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl 1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylic acid;1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylic acid;methyl 1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylate;hydroxide;hydrochloride?

The IUPAC name of lithium;tert-butyl 1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylic acid;1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylic acid;methyl 1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylate;hydroxide;hydrochloride (CID 158447090) is lithium;tert-butyl 1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylic acid;1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylic acid;methyl 1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylate;hydroxide;hydrochloride.

What is the SMILES notation for lithium;tert-butyl 1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylic acid;1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylic acid;methyl 1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylate;hydroxide;hydrochloride?

The canonical SMILES for lithium;tert-butyl 1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylic acid;1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylic acid;methyl 1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylate;hydroxide;hydrochloride is COC(=O)C1CN(c2cc(C3CC3)nn3cc(Cn4cc(C(=O)CCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)C1.COC(=O)C1CN(c2cc(C3CC3)nn3cc(Cn4cc(C(=O)O)nn4)nc23)C1.COC(=O)C1CN(c2cc(C3CC3)nn3cc(Cn4cc(C(=O)OC(C)(C)C)nn4)nc23)C1.Cl.NCc1ncn2ccc(Cl)c(F)c12.O=C(CCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3nc(C4CC4)cc(N4CC(C(=O)O)C4)c3n2)nn1.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl 1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylic acid;1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylic acid;methyl 1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylate;hydroxide;hydrochloride?

The InChIKey is SMBKZUZFTMBREJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25ClFN9O3.C26H23ClFN9O3.C22H27N7O4.C18H19N7O4.C8H7ClFN3.ClH.Li.H2O/c1-41-27(40)16-9-36(10-16)22-8-20(15-2-3-15)33-38-12-17(31-26(22)38)11-37-13-21(32-34-37)23(39)5-4-19-25-24(29)18(28)6-7-35(25)14-30-19;27-17-5-6-34-13-29-18(24(34)23(17)28)3-4-22(38)20-12-36(33-31-20)10-16-11-37-25(30-16)21(7-19(32-37)14-1-2-14)35-8-15(9-35)26(39)40;1-22(2,3)33-21(31)17-12-28(26-24-17)10-15-11-29-19(23-15)18(7-16(25-29)13-5-6-13)27-8-14(9-27)20(30)32-4;1-29-18(28)11-5-23(6-11)15-4-13(10-2-3-10)21-25-8-12(19-16(15)25)7-24-9-14(17(26)27)20-22-24;9-5-1-2-13-4-12-6(3-11)8(13)7(5)10;;;/h6-8,12-16H,2-5,9-11H2,1H3;5-7,11-15H,1-4,8-10H2,(H,39,40);7,11-14H,5-6,8-10H2,1-4H3;4,8-11H,2-3,5-7H2,1H3,(H,26,27);1-2,4H,3,11H2;1H;;1H2/q;;;;;;+1;/p-1.

What are the key properties of lithium;tert-butyl 1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylic acid;1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylic acid;methyl 1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylate;hydroxide;hydrochloride?

lithium;tert-butyl 1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylic acid;1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylic acid;methyl 1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylate;hydroxide;hydrochloride has a molecular weight of 2252.91 g/mol, XLogP of 7.33, 31 rotatable bonds, 3 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl 1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylic acid;1-[[6-cyclopropyl-8-(3-methoxycarbonylazetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxylic acid;methyl 1-[2-[[4-[3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]azetidine-3-carboxylate;hydroxide;hydrochloride is sourced from PubChem (CID 158447090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).