tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol;5,7-difluoro-N-[[6-(3,4,5-trifluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinolin-4-amine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;7-methoxy-N-[[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine

C117H94Cl2F6N32O11 — CID 159056809

About tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol;5,7-difluoro-N-[[6-(3,4,5-trifluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinolin-4-amine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;7-methoxy-N-[[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine

tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol;5,7-difluoro-N-[[6-(3,4,5-trifluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinolin-4-amine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;7-methoxy-N-[[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine (PubChem CID 159056809) has the molecular formula C117H94Cl2F6N32O11 and a molecular weight of 2309.15 g/mol. Its IUPAC name is tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol;5,7-difluoro-N-[[6-(3,4,5-trifluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinolin-4-amine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;7-methoxy-N-[[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine.

Molecular Properties

• Compound Name: tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol;5,7-difluoro-N-[[6-(3,4,5-trifluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinolin-4-amine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;7-methoxy-N-[[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine
• PubChem CID: 159056809
• Molecular Formula: C117H94Cl2F6N32O11
• Molecular Weight: 2309.15 g/mol
• Exact Mass: 2306.71
• IUPAC Name: tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol;5,7-difluoro-N-[[6-(3,4,5-trifluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinolin-4-amine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;7-methoxy-N-[[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine
• SMILES: COc1ccc2c(OCc3nnc4ccc(-c5ccc(CNC(=O)OC(C)(C)C)c(Cl)c5)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5ccc(CO)c(Cl)c5)nn34)ccnc2c1.COc1cnc2c(NCc3nnc4ccc(-c5cc(C)no5)nn34)ccnc2c1.COc1cnc2c(NCc3nnc4ccc(-c5ccc(N6CCCC6=O)c(F)c5)nn34)ccnc2c1.Fc1cc(F)c2c(NCc3cnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
• InChI: InChI=1S/C28H27ClN6O4.C25H21FN8O2.C23H18ClN5O3.C22H12F5N5.C19H16N8O2/c1-28(2,3)39-27(36)31-15-18-6-5-17(13-21(18)29)22-9-10-25-32-33-26(35(25)34-22)16-38-24-11-12-30-23-14-19(37-4)7-8-20(23)24;1-36-16-12-20-25(29-13-16)19(8-9-27-20)28-14-23-31-30-22-7-5-18(32-34(22)23)15-4-6-21(17(26)11-15)33-10-2-3-24(33)35;1-31-16-4-5-17-20(11-16)25-9-8-21(17)32-13-23-27-26-22-7-6-19(28-29(22)23)14-2-3-15(12-30)18(24)10-14;23-12-7-14(24)21-18(3-4-28-19(21)8-12)29-9-13-10-30-20-2-1-17(31-32(13)20)11-5-15(25)22(27)16(26)6-11;1-11-7-16(29-26-11)13-3-4-17-23-24-18(27(17)25-13)10-21-14-5-6-20-15-8-12(28-2)9-22-19(14)15/h5-14H,15-16H2,1-4H3,(H,31,36);4-9,11-13H,2-3,10,14H2,1H3,(H,27,28);2-11,30H,12-13H2,1H3;1-8,10H,9H2,(H,28,29);3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: JXYPVFIORYWZSH-UHFFFAOYSA-N
• XLogP: 21.20
• TPSA: 489.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 28
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2309.15
LogP ≤ 5	21.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol;5,7-difluoro-N-[[6-(3,4,5-trifluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinolin-4-amine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;7-methoxy-N-[[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?

The IUPAC name of tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol;5,7-difluoro-N-[[6-(3,4,5-trifluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinolin-4-amine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;7-methoxy-N-[[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine (CID 159056809) is tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol;5,7-difluoro-N-[[6-(3,4,5-trifluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinolin-4-amine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;7-methoxy-N-[[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine.

What is the SMILES notation for tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol;5,7-difluoro-N-[[6-(3,4,5-trifluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinolin-4-amine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;7-methoxy-N-[[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?

The canonical SMILES for tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol;5,7-difluoro-N-[[6-(3,4,5-trifluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinolin-4-amine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;7-methoxy-N-[[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine is COc1ccc2c(OCc3nnc4ccc(-c5ccc(CNC(=O)OC(C)(C)C)c(Cl)c5)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5ccc(CO)c(Cl)c5)nn34)ccnc2c1.COc1cnc2c(NCc3nnc4ccc(-c5cc(C)no5)nn34)ccnc2c1.COc1cnc2c(NCc3nnc4ccc(-c5ccc(N6CCCC6=O)c(F)c5)nn34)ccnc2c1.Fc1cc(F)c2c(NCc3cnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1.

What is the InChIKey of tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol;5,7-difluoro-N-[[6-(3,4,5-trifluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinolin-4-amine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;7-methoxy-N-[[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?

The InChIKey is JXYPVFIORYWZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O4.C25H21FN8O2.C23H18ClN5O3.C22H12F5N5.C19H16N8O2/c1-28(2,3)39-27(36)31-15-18-6-5-17(13-21(18)29)22-9-10-25-32-33-26(35(25)34-22)16-38-24-11-12-30-23-14-19(37-4)7-8-20(23)24;1-36-16-12-20-25(29-13-16)19(8-9-27-20)28-14-23-31-30-22-7-5-18(32-34(22)23)15-4-6-21(17(26)11-15)33-10-2-3-24(33)35;1-31-16-4-5-17-20(11-16)25-9-8-21(17)32-13-23-27-26-22-7-6-19(28-29(22)23)14-2-3-15(12-30)18(24)10-14;23-12-7-14(24)21-18(3-4-28-19(21)8-12)29-9-13-10-30-20-2-1-17(31-32(13)20)11-5-15(25)22(27)16(26)6-11;1-11-7-16(29-26-11)13-3-4-17-23-24-18(27(17)25-13)10-21-14-5-6-20-15-8-12(28-2)9-22-19(14)15/h5-14H,15-16H2,1-4H3,(H,31,36);4-9,11-13H,2-3,10,14H2,1H3,(H,27,28);2-11,30H,12-13H2,1H3;1-8,10H,9H2,(H,28,29);3-9H,10H2,1-2H3,(H,20,21).

What are the key properties of tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol;5,7-difluoro-N-[[6-(3,4,5-trifluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinolin-4-amine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;7-methoxy-N-[[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?

tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol;5,7-difluoro-N-[[6-(3,4,5-trifluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinolin-4-amine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;7-methoxy-N-[[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine has a molecular weight of 2309.15 g/mol, XLogP of 21.20, 28 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methyl]carbamate;[2-chloro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol;5,7-difluoro-N-[[6-(3,4,5-trifluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinolin-4-amine;1-[2-fluoro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]pyrrolidin-2-one;7-methoxy-N-[[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine is sourced from PubChem (CID 159056809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).