1-[7-[6-cyclopropyl-2-[3-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]azetidin-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

C39H45F3N8O3 — CID 156546486

About 1-[7-[6-cyclopropyl-2-[3-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]azetidin-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-[3-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]azetidin-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 156546486) has the molecular formula C39H45F3N8O3 and a molecular weight of 730.84 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-2-[3-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]azetidin-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-[3-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]azetidin-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: 156546486
• Molecular Formula: C39H45F3N8O3
• Molecular Weight: 730.84 g/mol
• Exact Mass: 730.36
• IUPAC Name: 1-[7-[6-cyclopropyl-2-[3-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]azetidin-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(N5C[C@@H](C)[C@@H](O)C5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C39H45F3N8O3/c1-4-31(52)50-19-38(20-50)9-11-47(12-10-38)36-27-13-26(24-6-7-24)33(32-22(2)5-8-29-28(32)14-43-46-29)35(53-21-39(40,41)42)34(27)44-37(45-36)49-16-25(17-49)48-15-23(3)30(51)18-48/h4-5,8,13-14,23-25,30,51H,1,6-7,9-12,15-21H2,2-3H3,(H,43,46)/t23-,30+/m1/s1
• InChIKey: LCGUFLYTHQPCCC-DJUQAAIZSA-N
• XLogP: 5.42
• TPSA: 113.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.84
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
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-[3-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]azetidin-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-[3-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]azetidin-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 156546486) is 1-[7-[6-cyclopropyl-2-[3-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]azetidin-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-[3-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]azetidin-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-[3-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]azetidin-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(N5C[C@@H](C)[C@@H](O)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-[3-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]azetidin-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 LCGUFLYTHQPCCC-DJUQAAIZSA-N. The full InChI is InChI=1S/C39H45F3N8O3/c1-4-31(52)50-19-38(20-50)9-11-47(12-10-38)36-27-13-26(24-6-7-24)33(32-22(2)5-8-29-28(32)14-43-46-29)35(53-21-39(40,41)42)34(27)44-37(45-36)49-16-25(17-49)48-15-23(3)30(51)18-48/h4-5,8,13-14,23-25,30,51H,1,6-7,9-12,15-21H2,2-3H3,(H,43,46)/t23-,30+/m1/s1.

What are the key properties of 1-[7-[6-cyclopropyl-2-[3-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]azetidin-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-[3-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]azetidin-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 730.84 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-cyclopropyl-2-[3-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]azetidin-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 156546486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).