1-[7-[6-cyclopropyl-2-[(3R)-3-[ethyl(methyl)amino]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

C38H45F3N8O2 — CID 156546346

About 1-[7-[6-cyclopropyl-2-[(3R)-3-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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 156546346) has the molecular formula C38H45F3N8O2 and a molecular weight of 702.83 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-2-[(3R)-3-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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: 156546346
• Molecular Formula: C38H45F3N8O2
• Molecular Weight: 702.83 g/mol
• Exact Mass: 702.36
• IUPAC Name: 1-[7-[6-cyclopropyl-2-[(3R)-3-[ethyl(methyl)amino]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](N(C)CC)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C38H45F3N8O2/c1-5-30(50)49-20-37(21-49)12-15-47(16-13-37)35-27-17-26(24-8-9-24)32(31-23(3)7-10-29-28(31)18-42-45-29)34(51-22-38(39,40)41)33(27)43-36(44-35)48-14-11-25(19-48)46(4)6-2/h5,7,10,17-18,24-25H,1,6,8-9,11-16,19-22H2,2-4H3,(H,42,45)/t25-/m1/s1
• InChIKey: OHQWGFIJHKADSU-RUZDIDTESA-N
• XLogP: 6.45
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.83
LogP ≤ 5	6.45
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-[(3R)-3-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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 156546346) is 1-[7-[6-cyclopropyl-2-[(3R)-3-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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](N(C)CC)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-[ethyl(methyl)amino]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 OHQWGFIJHKADSU-RUZDIDTESA-N. The full InChI is InChI=1S/C38H45F3N8O2/c1-5-30(50)49-20-37(21-49)12-15-47(16-13-37)35-27-17-26(24-8-9-24)32(31-23(3)7-10-29-28(31)18-42-45-29)34(51-22-38(39,40)41)33(27)43-36(44-35)48-14-11-25(19-48)46(4)6-2/h5,7,10,17-18,24-25H,1,6,8-9,11-16,19-22H2,2-4H3,(H,42,45)/t25-/m1/s1.

What are the key properties of 1-[7-[6-cyclopropyl-2-[(3R)-3-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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 702.83 g/mol, XLogP of 6.45, 9 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-[(3R)-3-[ethyl(methyl)amino]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 156546346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).