(2S,3S)-3-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxybutan-2-ol

C55H51FN4O4 — CID 176800135

About (2S,3S)-3-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxybutan-2-ol

(2S,3S)-3-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxybutan-2-ol (PubChem CID 176800135) has the molecular formula C55H51FN4O4 and a molecular weight of 851.04 g/mol. Its IUPAC name is (2S,3S)-3-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxybutan-2-ol.

Molecular Properties

• Compound Name: (2S,3S)-3-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxybutan-2-ol
• PubChem CID: 176800135
• Molecular Formula: C55H51FN4O4
• Molecular Weight: 851.04 g/mol
• Exact Mass: 850.39
• IUPAC Name: (2S,3S)-3-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxybutan-2-ol
• SMILES: C#Cc1ccc(COc2c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(C3CC3)cc3c(OC(C)(C)C)nc(O[C@@H](C)[C@H](C)O)nc23)cc1
• InChI: InChI=1S/C55H51FN4O4/c1-8-37-24-26-38(27-25-37)33-62-51-49(43(39-28-29-39)30-44-50(51)57-53(63-36(4)35(3)61)58-52(44)64-54(5,6)7)48-34(2)46(56)31-47-45(48)32-60(59-47)55(40-18-12-9-13-19-40,41-20-14-10-15-21-41)42-22-16-11-17-23-42/h1,9-27,30-32,35-36,39,61H,28-29,33H2,2-7H3/t35-,36-/m0/s1
• InChIKey: MLAOWCBETWEXKX-ZPGRZCPFSA-N
• XLogP: 11.70
• TPSA: 91.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.04
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxybutan-2-ol?

The IUPAC name of (2S,3S)-3-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxybutan-2-ol (CID 176800135) is (2S,3S)-3-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxybutan-2-ol.

What is the SMILES notation for (2S,3S)-3-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxybutan-2-ol?

The canonical SMILES for (2S,3S)-3-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxybutan-2-ol is C#Cc1ccc(COc2c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(C3CC3)cc3c(OC(C)(C)C)nc(O[C@@H](C)[C@H](C)O)nc23)cc1.

What is the InChIKey of (2S,3S)-3-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxybutan-2-ol?

The InChIKey is MLAOWCBETWEXKX-ZPGRZCPFSA-N. The full InChI is InChI=1S/C55H51FN4O4/c1-8-37-24-26-38(27-25-37)33-62-51-49(43(39-28-29-39)30-44-50(51)57-53(63-36(4)35(3)61)58-52(44)64-54(5,6)7)48-34(2)46(56)31-47-45(48)32-60(59-47)55(40-18-12-9-13-19-40,41-20-14-10-15-21-41)42-22-16-11-17-23-42/h1,9-27,30-32,35-36,39,61H,28-29,33H2,2-7H3/t35-,36-/m0/s1.

What are the key properties of (2S,3S)-3-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxybutan-2-ol?

(2S,3S)-3-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxybutan-2-ol has a molecular weight of 851.04 g/mol, XLogP of 11.70, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxybutan-2-ol is sourced from PubChem (CID 176800135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).