1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C26H29F3N8O3 — CID 166713228

IUPAC1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)(F)F)ccn3)nc(-c3cnn(CC4COC4)c3)n1)C2
InChIInChI=1S/C26H29F3N8O3/c1-17(38)35-6-3-25(4-7-35)15-36(16-25)23-9-22(32-21-8-20(2-5-30-21)40-26(27,28)29)33-24(34-23)19-10-31-37(12-19)11-18-13-39-14-18/h2,5,8-10,12,18H,3-4,6-7,11,13-16H2,1H3,(H,30,32,33,34)
InChIKeyFBBYZSXHHPZMHA-UHFFFAOYSA-N
MW558.57 g/mol
LogP3.47
Rot. Bonds7

About 1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 166713228) has the molecular formula C26H29F3N8O3 and a molecular weight of 558.57 g/mol. Its IUPAC name is 1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
PubChem CID166713228
Molecular FormulaC26H29F3N8O3
Molecular Weight558.57 g/mol
Exact Mass558.23
IUPAC Name1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)(F)F)ccn3)nc(-c3cnn(CC4COC4)c3)n1)C2
InChIInChI=1S/C26H29F3N8O3/c1-17(38)35-6-3-25(4-7-35)15-36(16-25)23-9-22(32-21-8-20(2-5-30-21)40-26(27,28)29)33-24(34-23)19-10-31-37(12-19)11-18-13-39-14-18/h2,5,8-10,12,18H,3-4,6-7,11,13-16H2,1H3,(H,30,32,33,34)
InChIKeyFBBYZSXHHPZMHA-UHFFFAOYSA-N
XLogP3.47
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The IUPAC name of 1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 166713228) is 1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.
What is the SMILES notation for 1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The canonical SMILES for 1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is CC(=O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)(F)F)ccn3)nc(-c3cnn(CC4COC4)c3)n1)C2.
What is the InChIKey of 1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The InChIKey is FBBYZSXHHPZMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O3/c1-17(38)35-6-3-25(4-7-35)15-36(16-25)23-9-22(32-21-8-20(2-5-30-21)40-26(27,28)29)33-24(34-23)19-10-31-37(12-19)11-18-13-39-14-18/h2,5,8-10,12,18H,3-4,6-7,11,13-16H2,1H3,(H,30,32,33,34).
What are the key properties of 1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 558.57 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 166713228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).