2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid

C56H65ClF4N7O7PS3 — CID 154987754

About 2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid

2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid (PubChem CID 154987754) has the molecular formula C56H65ClF4N7O7PS3 and a molecular weight of 1186.80 g/mol. Its IUPAC name is 2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid
• PubChem CID: 154987754
• Molecular Formula: C56H65ClF4N7O7PS3
• Molecular Weight: 1186.80 g/mol
• Exact Mass: 1185.35
• IUPAC Name: 2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid
• SMILES: CNc1c(-c2cc(F)cc(N3CCN(c4ccc(NSc5ccc(N[C@H](CCN6CCC(C(=O)OCCP(=O)(O)O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C(C)C)c1C
• InChI: InChI=1S/C56H65ClF4N7O7PS3/c1-37(2)68-38(3)53(62-4)52(54(68)39-10-12-42(57)13-11-39)41-32-43(58)34-47(33-41)67-28-26-66(27-29-67)46-16-14-44(15-17-46)64-78-49-18-19-50(51(35-49)79(73,74)56(59,60)61)63-45(36-77-48-8-6-5-7-9-48)22-25-65-23-20-40(21-24-65)55(69)75-30-31-76(70,71)72/h5-19,32-35,37,40,45,62-64H,20-31,36H2,1-4H3,(H2,70,71,72)/t45-/m1/s1
• InChIKey: MWHFIRMCPJMWHP-WBVITSLISA-N
• XLogP: 12.68
• TPSA: 168.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.80
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid?

The IUPAC name of 2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid (CID 154987754) is 2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid.

What is the SMILES notation for 2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid?

The canonical SMILES for 2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid is CNc1c(-c2cc(F)cc(N3CCN(c4ccc(NSc5ccc(N[C@H](CCN6CCC(C(=O)OCCP(=O)(O)O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C(C)C)c1C.

What is the InChIKey of 2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid?

The InChIKey is MWHFIRMCPJMWHP-WBVITSLISA-N. The full InChI is InChI=1S/C56H65ClF4N7O7PS3/c1-37(2)68-38(3)53(62-4)52(54(68)39-10-12-42(57)13-11-39)41-32-43(58)34-47(33-41)67-28-26-66(27-29-67)46-16-14-44(15-17-46)64-78-49-18-19-50(51(35-49)79(73,74)56(59,60)61)63-45(36-77-48-8-6-5-7-9-48)22-25-65-23-20-40(21-24-65)55(69)75-30-31-76(70,71)72/h5-19,32-35,37,40,45,62-64H,20-31,36H2,1-4H3,(H2,70,71,72)/t45-/m1/s1.

What are the key properties of 2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid?

2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid has a molecular weight of 1186.80 g/mol, XLogP of 12.68, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid is sourced from PubChem (CID 154987754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).