3-bromo-5-(3,3-difluorocyclobutyl)oxypyridine;5-bromopyridin-3-ol;tert-butyl acetate;tert-butyl 2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetate;chlorozinc(1+);3,3-difluorocyclobutan-1-ol;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetic acid;bis(1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);N-methyl-1-[(5Z)-5,8,8-triamino-2-fluoroocta-5,7-dienyl]triazole-4-carboxamide

C108H129Br2ClF15N27O18Zn — CID 157287747

About 3-bromo-5-(3,3-difluorocyclobutyl)oxypyridine;5-bromopyridin-3-ol;tert-butyl acetate;tert-butyl 2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetate;chlorozinc(1+);3,3-difluorocyclobutan-1-ol;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetic acid;bis(1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);N-methyl-1-[(5Z)-5,8,8-triamino-2-fluoroocta-5,7-dienyl]triazole-4-carboxamide

3-bromo-5-(3,3-difluorocyclobutyl)oxypyridine;5-bromopyridin-3-ol;tert-butyl acetate;tert-butyl 2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetate;chlorozinc(1+);3,3-difluorocyclobutan-1-ol;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetic acid;bis(1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);N-methyl-1-[(5Z)-5,8,8-triamino-2-fluoroocta-5,7-dienyl]triazole-4-carboxamide (PubChem CID 157287747) has the molecular formula C108H129Br2ClF15N27O18Zn and a molecular weight of 2639.01 g/mol. Its IUPAC name is 3-bromo-5-(3,3-difluorocyclobutyl)oxypyridine;5-bromopyridin-3-ol;tert-butyl acetate;tert-butyl 2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetate;chlorozinc(1+);3,3-difluorocyclobutan-1-ol;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetic acid;bis(1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);N-methyl-1-[(5Z)-5,8,8-triamino-2-fluoroocta-5,7-dienyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-5-(3,3-difluorocyclobutyl)oxypyridine;5-bromopyridin-3-ol;tert-butyl acetate;tert-butyl 2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetate;chlorozinc(1+);3,3-difluorocyclobutan-1-ol;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetic acid;bis(1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);N-methyl-1-[(5Z)-5,8,8-triamino-2-fluoroocta-5,7-dienyl]triazole-4-carboxamide
• PubChem CID: 157287747
• Molecular Formula: C108H129Br2ClF15N27O18Zn
• Molecular Weight: 2639.01 g/mol
• Exact Mass: 2633.71
• IUPAC Name: 3-bromo-5-(3,3-difluorocyclobutyl)oxypyridine;5-bromopyridin-3-ol;tert-butyl acetate;tert-butyl 2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetate;chlorozinc(1+);3,3-difluorocyclobutan-1-ol;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetic acid;bis(1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);N-methyl-1-[(5Z)-5,8,8-triamino-2-fluoroocta-5,7-dienyl]triazole-4-carboxamide
• SMILES: CC(C)(C)OC(=O)Cc1cncc(OC2CC(F)(F)C2)c1.CNC(=O)c1cn(CC(F)CC/C(N)=C/C=C(N)N)nn1.CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cncc(OC4CC(F)(F)C4)c3)nn2)nn1.CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cncc(OC4CC(F)(F)C4)c3)nn2)nn1.Cl[Zn+].FC1(F)CC(Oc2cncc(Br)c2)C1.O=C(O)Cc1cc(OC2CC(F)(F)C2)ccn1.OC1CC(F)(F)C1.Oc1cncc(Br)c1.[CH2-]C(=O)OC(C)(C)C
• InChI: InChI=1S/2C23H25F3N8O3.C15H19F2NO3.C12H20FN7O.C11H11F2NO3.C9H8BrF2NO.C6H11O2.C5H4BrNO.C4H6F2O.ClH.Zn/c2*1-27-22(36)19-13-34(33-31-19)12-15(24)2-3-16-4-5-20(32-30-16)29-21(35)7-14-6-17(11-28-10-14)37-18-8-23(25,26)9-18;1-14(2,3)21-13(19)5-10-4-11(9-18-8-10)20-12-6-15(16,17)7-12;1-17-12(21)10-7-20(19-18-10)6-8(13)2-3-9(14)4-5-11(15)16;12-11(13)5-9(6-11)17-8-1-2-14-7(3-8)4-10(15)16;10-6-1-7(5-13-4-6)14-8-2-9(11,12)3-8;1-5(7)8-6(2,3)4;6-4-1-5(8)3-7-2-4;5-4(6)1-3(7)2-4;;/h2*4-6,10-11,13,15,18H,2-3,7-9,12H2,1H3,(H,27,36)(H,29,32,35);4,8-9,12H,5-7H2,1-3H3;4-5,7-8H,2-3,6,14-16H2,1H3,(H,17,21);1-3,9H,4-6H2,(H,15,16);1,4-5,8H,2-3H2;1H2,2-4H3;1-3,8H;3,7H,1-2H2;1H;/q;;;;;;-1;;;;+2/p-1/b;;;9-4-
• InChIKey: BAKZHVSTQHXNDA-GIVLTICFSA-M
• XLogP: 15.88
• TPSA: 621.10 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 39
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2639.01
LogP ≤ 5	15.88
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,3-difluorocyclobutyl)oxypyridine;5-bromopyridin-3-ol;tert-butyl acetate;tert-butyl 2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetate;chlorozinc(1+);3,3-difluorocyclobutan-1-ol;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetic acid;bis(1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);N-methyl-1-[(5Z)-5,8,8-triamino-2-fluoroocta-5,7-dienyl]triazole-4-carboxamide?

The IUPAC name of 3-bromo-5-(3,3-difluorocyclobutyl)oxypyridine;5-bromopyridin-3-ol;tert-butyl acetate;tert-butyl 2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetate;chlorozinc(1+);3,3-difluorocyclobutan-1-ol;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetic acid;bis(1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);N-methyl-1-[(5Z)-5,8,8-triamino-2-fluoroocta-5,7-dienyl]triazole-4-carboxamide (CID 157287747) is 3-bromo-5-(3,3-difluorocyclobutyl)oxypyridine;5-bromopyridin-3-ol;tert-butyl acetate;tert-butyl 2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetate;chlorozinc(1+);3,3-difluorocyclobutan-1-ol;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetic acid;bis(1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);N-methyl-1-[(5Z)-5,8,8-triamino-2-fluoroocta-5,7-dienyl]triazole-4-carboxamide.

What is the SMILES notation for 3-bromo-5-(3,3-difluorocyclobutyl)oxypyridine;5-bromopyridin-3-ol;tert-butyl acetate;tert-butyl 2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetate;chlorozinc(1+);3,3-difluorocyclobutan-1-ol;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetic acid;bis(1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);N-methyl-1-[(5Z)-5,8,8-triamino-2-fluoroocta-5,7-dienyl]triazole-4-carboxamide?

The canonical SMILES for 3-bromo-5-(3,3-difluorocyclobutyl)oxypyridine;5-bromopyridin-3-ol;tert-butyl acetate;tert-butyl 2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetate;chlorozinc(1+);3,3-difluorocyclobutan-1-ol;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetic acid;bis(1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);N-methyl-1-[(5Z)-5,8,8-triamino-2-fluoroocta-5,7-dienyl]triazole-4-carboxamide is CC(C)(C)OC(=O)Cc1cncc(OC2CC(F)(F)C2)c1.CNC(=O)c1cn(CC(F)CC/C(N)=C/C=C(N)N)nn1.CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cncc(OC4CC(F)(F)C4)c3)nn2)nn1.CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cncc(OC4CC(F)(F)C4)c3)nn2)nn1.Cl[Zn+].FC1(F)CC(Oc2cncc(Br)c2)C1.O=C(O)Cc1cc(OC2CC(F)(F)C2)ccn1.OC1CC(F)(F)C1.Oc1cncc(Br)c1.[CH2-]C(=O)OC(C)(C)C.

What is the InChIKey of 3-bromo-5-(3,3-difluorocyclobutyl)oxypyridine;5-bromopyridin-3-ol;tert-butyl acetate;tert-butyl 2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetate;chlorozinc(1+);3,3-difluorocyclobutan-1-ol;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetic acid;bis(1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);N-methyl-1-[(5Z)-5,8,8-triamino-2-fluoroocta-5,7-dienyl]triazole-4-carboxamide?

The InChIKey is BAKZHVSTQHXNDA-GIVLTICFSA-M. The full InChI is InChI=1S/2C23H25F3N8O3.C15H19F2NO3.C12H20FN7O.C11H11F2NO3.C9H8BrF2NO.C6H11O2.C5H4BrNO.C4H6F2O.ClH.Zn/c2*1-27-22(36)19-13-34(33-31-19)12-15(24)2-3-16-4-5-20(32-30-16)29-21(35)7-14-6-17(11-28-10-14)37-18-8-23(25,26)9-18;1-14(2,3)21-13(19)5-10-4-11(9-18-8-10)20-12-6-15(16,17)7-12;1-17-12(21)10-7-20(19-18-10)6-8(13)2-3-9(14)4-5-11(15)16;12-11(13)5-9(6-11)17-8-1-2-14-7(3-8)4-10(15)16;10-6-1-7(5-13-4-6)14-8-2-9(11,12)3-8;1-5(7)8-6(2,3)4;6-4-1-5(8)3-7-2-4;5-4(6)1-3(7)2-4;;/h2*4-6,10-11,13,15,18H,2-3,7-9,12H2,1H3,(H,27,36)(H,29,32,35);4,8-9,12H,5-7H2,1-3H3;4-5,7-8H,2-3,6,14-16H2,1H3,(H,17,21);1-3,9H,4-6H2,(H,15,16);1,4-5,8H,2-3H2;1H2,2-4H3;1-3,8H;3,7H,1-2H2;1H;/q;;;;;;-1;;;;+2/p-1/b;;;9-4-;;;;;;;.

What are the key properties of 3-bromo-5-(3,3-difluorocyclobutyl)oxypyridine;5-bromopyridin-3-ol;tert-butyl acetate;tert-butyl 2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetate;chlorozinc(1+);3,3-difluorocyclobutan-1-ol;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetic acid;bis(1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);N-methyl-1-[(5Z)-5,8,8-triamino-2-fluoroocta-5,7-dienyl]triazole-4-carboxamide?

3-bromo-5-(3,3-difluorocyclobutyl)oxypyridine;5-bromopyridin-3-ol;tert-butyl acetate;tert-butyl 2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetate;chlorozinc(1+);3,3-difluorocyclobutan-1-ol;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetic acid;bis(1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);N-methyl-1-[(5Z)-5,8,8-triamino-2-fluoroocta-5,7-dienyl]triazole-4-carboxamide has a molecular weight of 2639.01 g/mol, XLogP of 15.88, 39 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(3,3-difluorocyclobutyl)oxypyridine;5-bromopyridin-3-ol;tert-butyl acetate;tert-butyl 2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetate;chlorozinc(1+);3,3-difluorocyclobutan-1-ol;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetic acid;bis(1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide);N-methyl-1-[(5Z)-5,8,8-triamino-2-fluoroocta-5,7-dienyl]triazole-4-carboxamide is sourced from PubChem (CID 157287747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).