1-[7-[6-cyclopropyl-2-[3-(3,3-difluoropyrrolidin-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

C38H41F5N8O2 — CID 156546141

About 1-[7-[6-cyclopropyl-2-[3-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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 156546141) has the molecular formula C38H41F5N8O2 and a molecular weight of 736.79 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-2-[3-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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: 156546141
• Molecular Formula: C38H41F5N8O2
• Molecular Weight: 736.79 g/mol
• Exact Mass: 736.33
• IUPAC Name: 1-[7-[6-cyclopropyl-2-[3-(3,3-difluoropyrrolidin-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(N5CCC(F)(F)C5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C38H41F5N8O2/c1-3-29(52)51-18-36(19-51)8-11-48(12-9-36)34-26-14-25(23-5-6-23)31(30-22(2)4-7-28-27(30)15-44-47-28)33(53-21-38(41,42)43)32(26)45-35(46-34)50-16-24(17-50)49-13-10-37(39,40)20-49/h3-4,7,14-15,23-24H,1,5-6,8-13,16-21H2,2H3,(H,44,47)
• InChIKey: KSUXQYVZDZGYTP-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.79
LogP ≤ 5	6.44
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-2-[3-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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 156546141) is 1-[7-[6-cyclopropyl-2-[3-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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(N5CCC(F)(F)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-(3,3-difluoropyrrolidin-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 KSUXQYVZDZGYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F5N8O2/c1-3-29(52)51-18-36(19-51)8-11-48(12-9-36)34-26-14-25(23-5-6-23)31(30-22(2)4-7-28-27(30)15-44-47-28)33(53-21-38(41,42)43)32(26)45-35(46-34)50-16-24(17-50)49-13-10-37(39,40)20-49/h3-4,7,14-15,23-24H,1,5-6,8-13,16-21H2,2H3,(H,44,47).

What are the key properties of 1-[7-[6-cyclopropyl-2-[3-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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 736.79 g/mol, XLogP of 6.44, 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-2-[3-(3,3-difluoropyrrolidin-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 156546141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).