2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

C33H36F3N9O2 — CID 166458791

IUPAC2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
SMILESCC1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(N2CCC(CN3CC4(C3)CN(C(=O)C(F)(F)F)C4)CC2)cn1
InChIInChI=1S/C33H36F3N9O2/c1-20-28-24-12-26(23-4-2-3-5-27(23)46)40-41-29(24)39-25(28)8-11-45(20)31-37-13-22(14-38-31)43-9-6-21(7-10-43)15-42-16-32(17-42)18-44(19-32)30(47)33(34,35)36/h2-5,12-14,20-21,46H,6-11,15-19H2,1H3,(H,39,41)
InChIKeyFEQGIKRMUDUMOC-UHFFFAOYSA-N
MW647.71 g/mol
LogP4.17
Rot. Bonds5

About 2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (PubChem CID 166458791) has the molecular formula C33H36F3N9O2 and a molecular weight of 647.71 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
PubChem CID166458791
Molecular FormulaC33H36F3N9O2
Molecular Weight647.71 g/mol
Exact Mass647.29
IUPAC Name2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
SMILESCC1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(N2CCC(CN3CC4(C3)CN(C(=O)C(F)(F)F)C4)CC2)cn1
InChIInChI=1S/C33H36F3N9O2/c1-20-28-24-12-26(23-4-2-3-5-27(23)46)40-41-29(24)39-25(28)8-11-45(20)31-37-13-22(14-38-31)43-9-6-21(7-10-43)15-42-16-32(17-42)18-44(19-32)30(47)33(34,35)36/h2-5,12-14,20-21,46H,6-11,15-19H2,1H3,(H,39,41)
InChIKeyFEQGIKRMUDUMOC-UHFFFAOYSA-N
XLogP4.17
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.71
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (CID 166458791) is 2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is CC1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(N2CCC(CN3CC4(C3)CN(C(=O)C(F)(F)F)C4)CC2)cn1.
What is the InChIKey of 2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The InChIKey is FEQGIKRMUDUMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N9O2/c1-20-28-24-12-26(23-4-2-3-5-27(23)46)40-41-29(24)39-25(28)8-11-45(20)31-37-13-22(14-38-31)43-9-6-21(7-10-43)15-42-16-32(17-42)18-44(19-32)30(47)33(34,35)36/h2-5,12-14,20-21,46H,6-11,15-19H2,1H3,(H,39,41).
What are the key properties of 2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone has a molecular weight of 647.71 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[6-[[1-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 166458791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).