1-[7-[6-cyclopropyl-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one

C42H49F4N7O4 — CID 156546295

About 1-[7-[6-cyclopropyl-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one

1-[7-[6-cyclopropyl-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one (PubChem CID 156546295) has the molecular formula C42H49F4N7O4 and a molecular weight of 791.89 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[6-cyclopropyl-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 156546295
• Molecular Formula: C42H49F4N7O4
• Molecular Weight: 791.89 g/mol
• Exact Mass: 791.38
• IUPAC Name: 1-[7-[6-cyclopropyl-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CC2(CCN(c3nc(OC4CCN(CCOC)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6n[nH]c(C7CC7)c56)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C42H49F4N7O4/c1-24-4-9-31-34(35(50-49-31)27-7-8-27)32(24)33-29(26-5-6-26)20-30-36(37(33)56-23-42(44,45)46)47-40(57-28-10-14-51(15-11-28)18-19-55-3)48-38(30)52-16-12-41(13-17-52)21-53(22-41)39(54)25(2)43/h4,9,20,26-28H,2,5-8,10-19,21-23H2,1,3H3,(H,49,50)
• InChIKey: KKTZLBVTZXJCDJ-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 108.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.89
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-cyclopropyl-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[7-[6-cyclopropyl-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one (CID 156546295) is 1-[7-[6-cyclopropyl-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[7-[6-cyclopropyl-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[7-[6-cyclopropyl-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CC2(CCN(c3nc(OC4CCN(CCOC)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6n[nH]c(C7CC7)c56)c(C5CC5)cc34)CC2)C1.

What is the InChIKey of 1-[7-[6-cyclopropyl-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is KKTZLBVTZXJCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49F4N7O4/c1-24-4-9-31-34(35(50-49-31)27-7-8-27)32(24)33-29(26-5-6-26)20-30-36(37(33)56-23-42(44,45)46)47-40(57-28-10-14-51(15-11-28)18-19-55-3)48-38(30)52-16-12-41(13-17-52)21-53(22-41)39(54)25(2)43/h4,9,20,26-28H,2,5-8,10-19,21-23H2,1,3H3,(H,49,50).

What are the key properties of 1-[7-[6-cyclopropyl-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one?

1-[7-[6-cyclopropyl-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 791.89 g/mol, XLogP of 7.58, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-cyclopropyl-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 156546295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).