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-(1,2,4-triazol-1-yl)propan-1-one

C41H49F3N10O4 — CID 156546296

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-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOCCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)C(C)n3cncn3)C4)c3cc(C4CC4)c(-c4c(C)ccc5[nH]ncc45)c(OCC(F)(F)F)c3n2)CC1
InChIInChI=1S/C41H49F3N10O4/c1-25-4-7-32-31(19-46-50-32)33(25)34-29(27-5-6-27)18-30-35(36(34)57-22-41(42,43)44)48-39(58-28-8-12-51(13-9-28)16-17-56-3)49-37(30)52-14-10-40(11-15-52)20-53(21-40)38(55)26(2)54-24-45-23-47-54/h4,7,18-19,23-24,26-28H,5-6,8-17,20-22H2,1-3H3,(H,46,50)
InChIKeyNQXYPLDRVOKZJB-UHFFFAOYSA-N
MW802.90 g/mol
LogP6.07
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-(1,2,4-triazol-1-yl)propan-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-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 156546296) has the molecular formula C41H49F3N10O4 and a molecular weight of 802.90 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-(1,2,4-triazol-1-yl)propan-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-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID156546296
Molecular FormulaC41H49F3N10O4
Molecular Weight802.90 g/mol
Exact Mass802.39
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-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOCCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)C(C)n3cncn3)C4)c3cc(C4CC4)c(-c4c(C)ccc5[nH]ncc45)c(OCC(F)(F)F)c3n2)CC1
InChIInChI=1S/C41H49F3N10O4/c1-25-4-7-32-31(19-46-50-32)33(25)34-29(27-5-6-27)18-30-35(36(34)57-22-41(42,43)44)48-39(58-28-8-12-51(13-9-28)16-17-56-3)49-37(30)52-14-10-40(11-15-52)20-53(21-40)38(55)26(2)54-24-45-23-47-54/h4,7,18-19,23-24,26-28H,5-6,8-17,20-22H2,1-3H3,(H,46,50)
InChIKeyNQXYPLDRVOKZJB-UHFFFAOYSA-N
XLogP6.07
TPSA139.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.90
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-(1,2,4-triazol-1-yl)propan-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-(1,2,4-triazol-1-yl)propan-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-(1,2,4-triazol-1-yl)propan-1-one (CID 156546296) 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-(1,2,4-triazol-1-yl)propan-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-(1,2,4-triazol-1-yl)propan-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-(1,2,4-triazol-1-yl)propan-1-one is COCCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)C(C)n3cncn3)C4)c3cc(C4CC4)c(-c4c(C)ccc5[nH]ncc45)c(OCC(F)(F)F)c3n2)CC1.
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-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is NQXYPLDRVOKZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F3N10O4/c1-25-4-7-32-31(19-46-50-32)33(25)34-29(27-5-6-27)18-30-35(36(34)57-22-41(42,43)44)48-39(58-28-8-12-51(13-9-28)16-17-56-3)49-37(30)52-14-10-40(11-15-52)20-53(21-40)38(55)26(2)54-24-45-23-47-54/h4,7,18-19,23-24,26-28H,5-6,8-17,20-22H2,1-3H3,(H,46,50).
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-(1,2,4-triazol-1-yl)propan-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-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 802.90 g/mol, XLogP of 6.07, 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-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 156546296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).