4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoic acid

C54H51FN4O6 — CID 170787886

IUPAC4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoic acid
SMILESCO[C@@H](C)COc1nc(OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(OCc3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C54H51FN4O6/c1-33(62-6)31-64-52-56-48-42(50(57-52)65-53(3,4)5)28-41(36-26-27-36)47(49(48)63-32-35-22-24-37(25-23-35)51(60)61)46-34(2)44(55)29-45-43(46)30-59(58-45)54(38-16-10-7-11-17-38,39-18-12-8-13-19-39)40-20-14-9-15-21-40/h7-25,28-30,33,36H,26-27,31-32H2,1-6H3,(H,60,61)/t33-/m0/s1
InChIKeyBERIXMLEQVMMRN-XIFFEERXSA-N
MW871.02 g/mol
LogP11.68
Rot. Bonds15

About 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoic acid

4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoic acid (PubChem CID 170787886) has the molecular formula C54H51FN4O6 and a molecular weight of 871.02 g/mol. Its IUPAC name is 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-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-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoic acid
PubChem CID170787886
Molecular FormulaC54H51FN4O6
Molecular Weight871.02 g/mol
Exact Mass870.38
IUPAC Name4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoic acid
SMILESCO[C@@H](C)COc1nc(OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(OCc3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C54H51FN4O6/c1-33(62-6)31-64-52-56-48-42(50(57-52)65-53(3,4)5)28-41(36-26-27-36)47(49(48)63-32-35-22-24-37(25-23-35)51(60)61)46-34(2)44(55)29-45-43(46)30-59(58-45)54(38-16-10-7-11-17-38,39-18-12-8-13-19-39)40-20-14-9-15-21-40/h7-25,28-30,33,36H,26-27,31-32H2,1-6H3,(H,60,61)/t33-/m0/s1
InChIKeyBERIXMLEQVMMRN-XIFFEERXSA-N
XLogP11.68
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.02
LogP ≤ 511.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one
CID 152994658
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164875409
(2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 164875416
tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164875429
6-cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline
CID 169179975
6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline
CID 169179978
6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-[(1S)-1-phenylethoxy]quinazoline
CID 169180001
6-Cyclopropyl-2-ethylsulfanyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-(1-phenylethoxy)quinazoline
CID 169782307
6-Cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-8-(1-phenylethoxy)quinazoline
CID 169782606
2-methylbut-3-en-2-yl (1R,5R)-6-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-ylmethyl)indazol-4-yl]-2-(oxetan-3-yloxy)quinazolin-4-yl]-6-azabicyclo[3.2.1]octane-2-carboxylate
CID 169923395
2-methylpentan-2-yl (1S,4S)-5-[6-cyclopropyl-2-ethoxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[(4-methoxycarbonylphenyl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 169932113
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

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-[(2-methylpropan-2-yl)oxy]quinazolin-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-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoic acid (CID 170787886) is 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-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-[(2-methylpropan-2-yl)oxy]quinazolin-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-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoic acid is CO[C@@H](C)COc1nc(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-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoic acid?
The InChIKey is BERIXMLEQVMMRN-XIFFEERXSA-N. The full InChI is InChI=1S/C54H51FN4O6/c1-33(62-6)31-64-52-56-48-42(50(57-52)65-53(3,4)5)28-41(36-26-27-36)47(49(48)63-32-35-22-24-37(25-23-35)51(60)61)46-34(2)44(55)29-45-43(46)30-59(58-45)54(38-16-10-7-11-17-38,39-18-12-8-13-19-39)40-20-14-9-15-21-40/h7-25,28-30,33,36H,26-27,31-32H2,1-6H3,(H,60,61)/t33-/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-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoic acid?
4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoic acid has a molecular weight of 871.02 g/mol, XLogP of 11.68, 15 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 170787886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).