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

C40H47F3N8O3 — CID 156546129

About 1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-methoxypyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-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-2-[(3R)-3-[(3R)-3-methoxypyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 156546129) has the molecular formula C40H47F3N8O3 and a molecular weight of 744.86 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-methoxypyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-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-2-[(3R)-3-[(3R)-3-methoxypyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 156546129
• Molecular Formula: C40H47F3N8O3
• Molecular Weight: 744.86 g/mol
• Exact Mass: 744.37
• IUPAC Name: 1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-methoxypyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-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(N4CC[C@@H](N5CC[C@@H](OC)C5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C40H47F3N8O3/c1-4-32(52)51-21-39(22-51)11-15-48(16-12-39)37-29-17-28(25-6-7-25)34(33-24(2)5-8-31-30(33)18-44-47-31)36(54-23-40(41,42)43)35(29)45-38(46-37)50-13-9-26(19-50)49-14-10-27(20-49)53-3/h4-5,8,17-18,25-27H,1,6-7,9-16,19-23H2,2-3H3,(H,44,47)/t26-,27-/m1/s1
• InChIKey: BWOQKPKWUOECQX-KAYWLYCHSA-N
• XLogP: 6.21
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.86
LogP ≤ 5	6.21
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-2-[(3R)-3-[(3R)-3-methoxypyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-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-2-[(3R)-3-[(3R)-3-methoxypyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 156546129) is 1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-methoxypyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-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-2-[(3R)-3-[(3R)-3-methoxypyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-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-2-[(3R)-3-[(3R)-3-methoxypyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-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(N4CC[C@@H](N5CC[C@@H](OC)C5)C4)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-2-[(3R)-3-[(3R)-3-methoxypyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-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 BWOQKPKWUOECQX-KAYWLYCHSA-N. The full InChI is InChI=1S/C40H47F3N8O3/c1-4-32(52)51-21-39(22-51)11-15-48(16-12-39)37-29-17-28(25-6-7-25)34(33-24(2)5-8-31-30(33)18-44-47-31)36(54-23-40(41,42)43)35(29)45-38(46-37)50-13-9-26(19-50)49-14-10-27(20-49)53-3/h4-5,8,17-18,25-27H,1,6-7,9-16,19-23H2,2-3H3,(H,44,47)/t26-,27-/m1/s1.

What are the key properties of 1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-methoxypyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-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-2-[(3R)-3-[(3R)-3-methoxypyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-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 744.86 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-cyclopropyl-2-[(3R)-3-[(3R)-3-methoxypyrrolidin-1-yl]pyrrolidin-1-yl]-7-(5-methyl-1H-indazol-4-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 156546129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).