1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[(3S)-3-[(3S)-3-methylpyrrolidin-1-yl]pyrrolidin-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 156546222

About 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[(3S)-3-[(3S)-3-methylpyrrolidin-1-yl]pyrrolidin-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-[(3S)-3-methylpyrrolidin-1-yl]pyrrolidin-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 156546222) 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-[(3S)-3-methylpyrrolidin-1-yl]pyrrolidin-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-[(3S)-3-methylpyrrolidin-1-yl]pyrrolidin-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: 156546222
• 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-[(3S)-3-methylpyrrolidin-1-yl]pyrrolidin-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](N5CC[C@H](C)C5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C40H47F3N8O2/c1-4-32(52)51-21-39(22-51)11-15-48(16-12-39)37-29-17-28(26-6-7-26)34(33-25(3)5-8-31-30(33)18-44-47-31)36(53-23-40(41,42)43)35(29)45-38(46-37)50-14-10-27(20-50)49-13-9-24(2)19-49/h4-5,8,17-18,24,26-27H,1,6-7,9-16,19-23H2,2-3H3,(H,44,47)/t24-,27-/m0/s1
• InChIKey: MVYHCMVUZSFYOD-IGKIAQTJSA-N
• XLogP: 6.84
• 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	6.84
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-[(3S)-3-methylpyrrolidin-1-yl]pyrrolidin-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-[(3S)-3-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 156546222) is 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[(3S)-3-[(3S)-3-methylpyrrolidin-1-yl]pyrrolidin-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-[(3S)-3-methylpyrrolidin-1-yl]pyrrolidin-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-[(3S)-3-methylpyrrolidin-1-yl]pyrrolidin-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](N5CC[C@H](C)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-7-(5-methyl-1H-indazol-4-yl)-2-[(3S)-3-[(3S)-3-methylpyrrolidin-1-yl]pyrrolidin-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 MVYHCMVUZSFYOD-IGKIAQTJSA-N. The full InChI is InChI=1S/C40H47F3N8O2/c1-4-32(52)51-21-39(22-51)11-15-48(16-12-39)37-29-17-28(26-6-7-26)34(33-25(3)5-8-31-30(33)18-44-47-31)36(53-23-40(41,42)43)35(29)45-38(46-37)50-14-10-27(20-50)49-13-9-24(2)19-49/h4-5,8,17-18,24,26-27H,1,6-7,9-16,19-23H2,2-3H3,(H,44,47)/t24-,27-/m0/s1.

What are the key properties of 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[(3S)-3-[(3S)-3-methylpyrrolidin-1-yl]pyrrolidin-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-[(3S)-3-methylpyrrolidin-1-yl]pyrrolidin-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 6.84, 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-[(3S)-3-methylpyrrolidin-1-yl]pyrrolidin-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 156546222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).