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

C40H47F3N8O2 — CID 156546124

About 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[(3S)-3-piperidin-1-ylpyrrolidin-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-[(3S)-3-piperidin-1-ylpyrrolidin-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 156546124) has the molecular formula C40H47F3N8O2 and a molecular weight of 728.86 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[(3S)-3-piperidin-1-ylpyrrolidin-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-[(3S)-3-piperidin-1-ylpyrrolidin-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: 156546124
• Molecular Formula: C40H47F3N8O2
• Molecular Weight: 728.86 g/mol
• Exact Mass: 728.38
• IUPAC Name: 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[(3S)-3-piperidin-1-ylpyrrolidin-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(N4CC[C@H](N5CCCCC5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C40H47F3N8O2/c1-3-32(52)51-22-39(23-51)12-17-49(18-13-39)37-29-19-28(26-8-9-26)34(33-25(2)7-10-31-30(33)20-44-47-31)36(53-24-40(41,42)43)35(29)45-38(46-37)50-16-11-27(21-50)48-14-5-4-6-15-48/h3,7,10,19-20,26-27H,1,4-6,8-9,11-18,21-24H2,2H3,(H,44,47)/t27-/m0/s1
• InChIKey: ASRDMZCZGVEDOG-MHZLTWQESA-N
• XLogP: 6.98
• 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	728.86
LogP ≤ 5	6.98
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-[(3S)-3-piperidin-1-ylpyrrolidin-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-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 156546124) is 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[(3S)-3-piperidin-1-ylpyrrolidin-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-[(3S)-3-piperidin-1-ylpyrrolidin-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-[(3S)-3-piperidin-1-ylpyrrolidin-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(N4CC[C@H](N5CCCCC5)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-7-(5-methyl-1H-indazol-4-yl)-2-[(3S)-3-piperidin-1-ylpyrrolidin-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 ASRDMZCZGVEDOG-MHZLTWQESA-N. The full InChI is InChI=1S/C40H47F3N8O2/c1-3-32(52)51-22-39(23-51)12-17-49(18-13-39)37-29-19-28(26-8-9-26)34(33-25(2)7-10-31-30(33)20-44-47-31)36(53-24-40(41,42)43)35(29)45-38(46-37)50-16-11-27(21-50)48-14-5-4-6-15-48/h3,7,10,19-20,26-27H,1,4-6,8-9,11-18,21-24H2,2H3,(H,44,47)/t27-/m0/s1.

What are the key properties of 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[(3S)-3-piperidin-1-ylpyrrolidin-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-[(3S)-3-piperidin-1-ylpyrrolidin-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 728.86 g/mol, XLogP of 6.98, 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-[(3S)-3-piperidin-1-ylpyrrolidin-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 156546124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).