4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxamide

C49H61F3N10O8S — CID 171638236

About 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxamide

4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxamide (PubChem CID 171638236) has the molecular formula C49H61F3N10O8S and a molecular weight of 1007.15 g/mol. Its IUPAC name is 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxamide
• PubChem CID: 171638236
• Molecular Formula: C49H61F3N10O8S
• Molecular Weight: 1007.15 g/mol
• Exact Mass: 1006.43
• IUPAC Name: 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxamide
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CCOCCOCCOCCNC(=O)N4CCN(c5cc(-c6ccccc6O)nnc5N)CC4)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C49H61F3N10O8S/c1-67-46-32-37(71(2,65)66)12-13-41(46)54-16-6-7-36-31-39-40(9-5-10-43(39)62(36)34-49(50,51)52)56-35-14-18-59(19-15-35)24-26-69-28-30-70-29-27-68-25-17-55-48(64)61-22-20-60(21-23-61)44-33-42(57-58-47(44)53)38-8-3-4-11-45(38)63/h3-5,8-13,31-33,35,54,56,63H,14-30,34H2,1-2H3,(H2,53,58)(H,55,64)
• InChIKey: ABWAHGQCGQGMTB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 210.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.15
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxamide?

The IUPAC name of 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxamide (CID 171638236) is 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxamide is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CCOCCOCCOCCNC(=O)N4CCN(c5cc(-c6ccccc6O)nnc5N)CC4)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxamide?

The InChIKey is ABWAHGQCGQGMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61F3N10O8S/c1-67-46-32-37(71(2,65)66)12-13-41(46)54-16-6-7-36-31-39-40(9-5-10-43(39)62(36)34-49(50,51)52)56-35-14-18-59(19-15-35)24-26-69-28-30-70-29-27-68-25-17-55-48(64)61-22-20-60(21-23-61)44-33-42(57-58-47(44)53)38-8-3-4-11-45(38)63/h3-5,8-13,31-33,35,54,56,63H,14-30,34H2,1-2H3,(H2,53,58)(H,55,64).

What are the key properties of 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxamide?

4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxamide has a molecular weight of 1007.15 g/mol, XLogP of 5.28, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 171638236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).