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

C₄₁H₄₉F₃N₈O₂ — CID 156546373

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

1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-[(3R)-3-methylpyrrolidin-1-yl]piperidin-1-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 156546373) has the molecular formula C₄₁H₄₉F₃N₈O₂ and a molecular weight of 742.89 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-[(3R)-3-methylpyrrolidin-1-yl]piperidin-1-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-[(3R)-3-methylpyrrolidin-1-yl]piperidin-1-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 156546373
• Molecular Formula: C₄₁H₄₉F₃N₈O₂
• Molecular Weight: 742.89 g/mol
• Exact Mass: 742.39
• IUPAC Name: 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-[(3R)-3-methylpyrrolidin-1-yl]piperidin-1-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(N4CCC(N5CC[C@@H](C)C5)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C41H49F3N8O2/c1-4-33(53)52-22-40(23-52)12-17-49(18-13-40)38-30-19-29(27-6-7-27)35(34-26(3)5-8-32-31(34)20-45-48-32)37(54-24-41(42,43)44)36(30)46-39(47-38)50-15-10-28(11-16-50)51-14-9-25(2)21-51/h4-5,8,19-20,25,27-28H,1,6-7,9-18,21-24H2,2-3H3,(H,45,48)/t25-/m1/s1
• InChIKey: GWWCJKHMUJNWCG-RUZDIDTESA-N
• XLogP: 7.23
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.89
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(5-methyl-1H-indazol-4-yl)-2-[4-[(3R)-3-methylpyrrolidin-1-yl]piperidin-1-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-[(3R)-3-methylpyrrolidin-1-yl]piperidin-1-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 156546373) is 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-[(3R)-3-methylpyrrolidin-1-yl]piperidin-1-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-[(3R)-3-methylpyrrolidin-1-yl]piperidin-1-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(N4CCC(N5CC[C@@H](C)C5)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1.

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

The InChIKey is GWWCJKHMUJNWCG-RUZDIDTESA-N. The full InChI is InChI=1S/C41H49F3N8O2/c1-4-33(53)52-22-40(23-52)12-17-49(18-13-40)38-30-19-29(27-6-7-27)35(34-26(3)5-8-32-31(34)20-45-48-32)37(54-24-41(42,43)44)36(30)46-39(47-38)50-15-10-28(11-16-50)51-14-9-25(2)21-51/h4-5,8,19-20,25,27-28H,1,6-7,9-18,21-24H2,2-3H3,(H,45,48)/t25-/m1/s1.

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

1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-[(3R)-3-methylpyrrolidin-1-yl]piperidin-1-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 742.89 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[4-[(3R)-3-methylpyrrolidin-1-yl]piperidin-1-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156546373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156546373 — identifiers, structure, computed properties (public domain)

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