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

C41H47F3N10O4 — CID 156546293

IUPAC1-[7-[6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-(triazol-1-yl)prop-2-en-1-one
SMILESC=C(C(=O)N1CC2(CCN(c3nc(OC4CCN(CCOC)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1)n1ccnn1
InChIInChI=1S/C41H47F3N10O4/c1-25-4-7-32-31(21-46-49-32)33(25)34-29(27-5-6-27)20-30-35(36(34)57-24-41(42,43)44)47-39(58-28-8-13-51(14-9-28)18-19-56-3)48-37(30)52-15-10-40(11-16-52)22-53(23-40)38(55)26(2)54-17-12-45-50-54/h4,7,12,17,20-21,27-28H,2,5-6,8-11,13-16,18-19,22-24H2,1,3H3,(H,46,49)
InChIKeyGJSROSGKDOHQFM-UHFFFAOYSA-N
MW800.89 g/mol
LogP5.98
Rot. Bonds12

About 1-[7-[6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-(triazol-1-yl)prop-2-en-1-one

1-[7-[6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-(triazol-1-yl)prop-2-en-1-one (PubChem CID 156546293) has the molecular formula C41H47F3N10O4 and a molecular weight of 800.89 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-(triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-(triazol-1-yl)prop-2-en-1-one
PubChem CID156546293
Molecular FormulaC41H47F3N10O4
Molecular Weight800.89 g/mol
Exact Mass800.37
IUPAC Name1-[7-[6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-(triazol-1-yl)prop-2-en-1-one
SMILESC=C(C(=O)N1CC2(CCN(c3nc(OC4CCN(CCOC)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1)n1ccnn1
InChIInChI=1S/C41H47F3N10O4/c1-25-4-7-32-31(21-46-49-32)33(25)34-29(27-5-6-27)20-30-35(36(34)57-24-41(42,43)44)47-39(58-28-8-13-51(14-9-28)18-19-56-3)48-37(30)52-15-10-40(11-16-52)22-53(23-40)38(55)26(2)54-17-12-45-50-54/h4,7,12,17,20-21,27-28H,2,5-6,8-11,13-16,18-19,22-24H2,1,3H3,(H,46,49)
InChIKeyGJSROSGKDOHQFM-UHFFFAOYSA-N
XLogP5.98
TPSA139.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.89
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[7-[6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-(triazol-1-yl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-(triazol-1-yl)prop-2-en-1-one?
The IUPAC name of 1-[7-[6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-(triazol-1-yl)prop-2-en-1-one (CID 156546293) is 1-[7-[6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-(triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[7-[6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-(triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-[7-[6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-(triazol-1-yl)prop-2-en-1-one is C=C(C(=O)N1CC2(CCN(c3nc(OC4CCN(CCOC)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1)n1ccnn1.
What is the InChIKey of 1-[7-[6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-(triazol-1-yl)prop-2-en-1-one?
The InChIKey is GJSROSGKDOHQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3N10O4/c1-25-4-7-32-31(21-46-49-32)33(25)34-29(27-5-6-27)20-30-35(36(34)57-24-41(42,43)44)47-39(58-28-8-13-51(14-9-28)18-19-56-3)48-37(30)52-15-10-40(11-16-52)22-53(23-40)38(55)26(2)54-17-12-45-50-54/h4,7,12,17,20-21,27-28H,2,5-6,8-11,13-16,18-19,22-24H2,1,3H3,(H,46,49).
What are the key properties of 1-[7-[6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-(triazol-1-yl)prop-2-en-1-one?
1-[7-[6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-(triazol-1-yl)prop-2-en-1-one has a molecular weight of 800.89 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-(triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 156546293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).