4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-8-yl]oxymethyl]benzoic acid

C61H60FN5O7 — CID 170735871

About 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-8-yl]oxymethyl]benzoic acid

4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-8-yl]oxymethyl]benzoic acid (PubChem CID 170735871) has the molecular formula C61H60FN5O7 and a molecular weight of 994.18 g/mol. Its IUPAC name is 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-8-yl]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-8-yl]oxymethyl]benzoic acid
• PubChem CID: 170735871
• Molecular Formula: C61H60FN5O7
• Molecular Weight: 994.18 g/mol
• Exact Mass: 993.45
• IUPAC Name: 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-8-yl]oxymethyl]benzoic acid
• SMILES: CO[C@@H](C)COc1cc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(OCc3ccc(C(=O)O)cc3)c2n1
• InChI: InChI=1S/C61H60FN5O7/c1-37(71-6)35-72-53-31-52(65-32-46-28-45(65)33-66(46)59(70)74-60(3,4)5)48-29-47(40-26-27-40)55(57(56(48)63-53)73-36-39-22-24-41(25-23-39)58(68)69)54-38(2)50(62)30-51-49(54)34-67(64-51)61(42-16-10-7-11-17-42,43-18-12-8-13-19-43)44-20-14-9-15-21-44/h7-25,29-31,34,37,40,45-46H,26-28,32-33,35-36H2,1-6H3,(H,68,69)/t37-,45-,46-/m0/s1
• InChIKey: UTFMNEUGQCCWIJ-UGBXPCQYSA-N
• XLogP: 12.31
• TPSA: 128.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.18
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-8-yl]oxymethyl]benzoic acid?

The IUPAC name of 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-8-yl]oxymethyl]benzoic acid (CID 170735871) is 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-8-yl]oxymethyl]benzoic acid.

What is the SMILES notation for 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-8-yl]oxymethyl]benzoic acid?

The canonical SMILES for 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-8-yl]oxymethyl]benzoic acid is CO[C@@H](C)COc1cc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(OCc3ccc(C(=O)O)cc3)c2n1.

What is the InChIKey of 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-8-yl]oxymethyl]benzoic acid?

The InChIKey is UTFMNEUGQCCWIJ-UGBXPCQYSA-N. The full InChI is InChI=1S/C61H60FN5O7/c1-37(71-6)35-72-53-31-52(65-32-46-28-45(65)33-66(46)59(70)74-60(3,4)5)48-29-47(40-26-27-40)55(57(56(48)63-53)73-36-39-22-24-41(25-23-39)58(68)69)54-38(2)50(62)30-51-49(54)34-67(64-51)61(42-16-10-7-11-17-42,43-18-12-8-13-19-43)44-20-14-9-15-21-44/h7-25,29-31,34,37,40,45-46H,26-28,32-33,35-36H2,1-6H3,(H,68,69)/t37-,45-,46-/m0/s1.

What are the key properties of 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-8-yl]oxymethyl]benzoic acid?

4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-8-yl]oxymethyl]benzoic acid has a molecular weight of 994.18 g/mol, XLogP of 12.31, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-8-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 170735871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).