1'-(3-chloroanilino)-5-[4-[[2-fluoro-5-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]methyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C54H61ClFN5O6 — CID 177250339

About 1'-(3-chloroanilino)-5-[4-[[2-fluoro-5-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]methyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

1'-(3-chloroanilino)-5-[4-[[2-fluoro-5-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]methyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 177250339) has the molecular formula C54H61ClFN5O6 and a molecular weight of 930.56 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-5-[4-[[2-fluoro-5-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]methyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 1'-(3-chloroanilino)-5-[4-[[2-fluoro-5-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]methyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 177250339
• Molecular Formula: C54H61ClFN5O6
• Molecular Weight: 930.56 g/mol
• Exact Mass: 929.43
• IUPAC Name: 1'-(3-chloroanilino)-5-[4-[[2-fluoro-5-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]methyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: CNC(=O)c1ccc(-c2ccc(F)c(CN(C)C(=O)CCCOc3ccc4c(c3)C3(CCC(Nc5cccc(Cl)c5)(C(=O)O)CC3)C(C[C@@H](C)COc3ccnc5c3[C@H](C)CCC5)C4)c2)cn1
• InChI: InChI=1S/C54H61ClFN5O6/c1-34(33-67-48-19-24-58-46-11-5-8-35(2)50(46)48)26-40-28-37-13-16-43(30-44(37)53(40)20-22-54(23-21-53,52(64)65)60-42-10-6-9-41(55)29-42)66-25-7-12-49(62)61(4)32-39-27-36(14-17-45(39)56)38-15-18-47(59-31-38)51(63)57-3/h6,9-10,13-19,24,27,29-31,34-35,40,60H,5,7-8,11-12,20-23,25-26,28,32-33H2,1-4H3,(H,57,63)(H,64,65)/t34-,35-,40?,53?,54?/m1/s1
• InChIKey: LTJQCAZNXMYZPO-NXIYWXLCSA-N
• XLogP: 10.58
• TPSA: 142.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.56
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-5-[4-[[2-fluoro-5-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]methyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of 1'-(3-chloroanilino)-5-[4-[[2-fluoro-5-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]methyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 177250339) is 1'-(3-chloroanilino)-5-[4-[[2-fluoro-5-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]methyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for 1'-(3-chloroanilino)-5-[4-[[2-fluoro-5-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]methyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for 1'-(3-chloroanilino)-5-[4-[[2-fluoro-5-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]methyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is CNC(=O)c1ccc(-c2ccc(F)c(CN(C)C(=O)CCCOc3ccc4c(c3)C3(CCC(Nc5cccc(Cl)c5)(C(=O)O)CC3)C(C[C@@H](C)COc3ccnc5c3[C@H](C)CCC5)C4)c2)cn1.

What is the InChIKey of 1'-(3-chloroanilino)-5-[4-[[2-fluoro-5-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]methyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is LTJQCAZNXMYZPO-NXIYWXLCSA-N. The full InChI is InChI=1S/C54H61ClFN5O6/c1-34(33-67-48-19-24-58-46-11-5-8-35(2)50(46)48)26-40-28-37-13-16-43(30-44(37)53(40)20-22-54(23-21-53,52(64)65)60-42-10-6-9-41(55)29-42)66-25-7-12-49(62)61(4)32-39-27-36(14-17-45(39)56)38-15-18-47(59-31-38)51(63)57-3/h6,9-10,13-19,24,27,29-31,34-35,40,60H,5,7-8,11-12,20-23,25-26,28,32-33H2,1-4H3,(H,57,63)(H,64,65)/t34-,35-,40?,53?,54?/m1/s1.

What are the key properties of 1'-(3-chloroanilino)-5-[4-[[2-fluoro-5-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]methyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

1'-(3-chloroanilino)-5-[4-[[2-fluoro-5-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]methyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 930.56 g/mol, XLogP of 10.58, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-5-[4-[[2-fluoro-5-[6-(methylcarbamoyl)-3-pyridinyl]phenyl]methyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 177250339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).