4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoic acid

C60H59FN4O8 — CID 170735844

IUPAC4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoic acid
SMILESCO[C@@H](C)COc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(OCc3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C60H59FN4O8/c1-37(69-6)35-70-52-32-51(72-45-28-29-64(33-45)58(68)73-59(3,4)5)47-30-46(40-26-27-40)54(56(55(47)62-52)71-36-39-22-24-41(25-23-39)57(66)67)53-38(2)49(61)31-50-48(53)34-65(63-50)60(42-16-10-7-11-17-42,43-18-12-8-13-19-43)44-20-14-9-15-21-44/h7-25,30-32,34,37,40,45H,26-29,33,35-36H2,1-6H3,(H,66,67)/t37-,45-/m0/s1
InChIKeyOVKGZCWHFUNNBD-JJXMVLQZSA-N
MW983.15 g/mol
LogP12.50
Rot. Bonds16

About 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoic acid

4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoic acid (PubChem CID 170735844) has the molecular formula C60H59FN4O8 and a molecular weight of 983.15 g/mol. Its IUPAC name is 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoic acid
PubChem CID170735844
Molecular FormulaC60H59FN4O8
Molecular Weight983.15 g/mol
Exact Mass982.43
IUPAC Name4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoic acid
SMILESCO[C@@H](C)COc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(OCc3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C60H59FN4O8/c1-37(69-6)35-70-52-32-51(72-45-28-29-64(33-45)58(68)73-59(3,4)5)47-30-46(40-26-27-40)54(56(55(47)62-52)71-36-39-22-24-41(25-23-39)57(66)67)53-38(2)49(61)31-50-48(53)34-65(63-50)60(42-16-10-7-11-17-42,43-18-12-8-13-19-43)44-20-14-9-15-21-44/h7-25,30-32,34,37,40,45H,26-29,33,35-36H2,1-6H3,(H,66,67)/t37-,45-/m0/s1
InChIKeyOVKGZCWHFUNNBD-JJXMVLQZSA-N
XLogP12.50
TPSA134.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.15
LogP ≤ 512.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoic acid with MolForge

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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-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-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-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoic acid (CID 170735844) is 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-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-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-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-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoic acid is CO[C@@H](C)COc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)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-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoic acid?
The InChIKey is OVKGZCWHFUNNBD-JJXMVLQZSA-N. The full InChI is InChI=1S/C60H59FN4O8/c1-37(69-6)35-70-52-32-51(72-45-28-29-64(33-45)58(68)73-59(3,4)5)47-30-46(40-26-27-40)54(56(55(47)62-52)71-36-39-22-24-41(25-23-39)57(66)67)53-38(2)49(61)31-50-48(53)34-65(63-50)60(42-16-10-7-11-17-42,43-18-12-8-13-19-43)44-20-14-9-15-21-44/h7-25,30-32,34,37,40,45H,26-29,33,35-36H2,1-6H3,(H,66,67)/t37-,45-/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-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoic acid?
4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoic acid has a molecular weight of 983.15 g/mol, XLogP of 12.50, 16 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-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 170735844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).