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

C23H25F3N8O2 — CID 163449933

IUPAC1-[2-[2-(1-methylpyrazol-3-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(-c3ccn(C)n3)n1)C2
InChIInChI=1S/C23H25F3N8O2/c1-15(35)33-9-5-22(6-10-33)13-34(14-22)20-12-19(29-21(30-20)17-4-8-32(2)31-17)28-18-11-16(3-7-27-18)36-23(24,25)26/h3-4,7-8,11-12H,5-6,9-10,13-14H2,1-2H3,(H,27,28,29,30)
InChIKeyBFSYIKXBQSZILF-UHFFFAOYSA-N
MW502.50 g/mol
LogP3.36
Rot. Bonds5

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

1-[2-[2-(1-methylpyrazol-3-yl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 163449933) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-[2-[2-(1-methylpyrazol-3-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-methylpyrazol-3-yl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
PubChem CID163449933
Molecular FormulaC23H25F3N8O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC Name1-[2-[2-(1-methylpyrazol-3-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(-c3ccn(C)n3)n1)C2
InChIInChI=1S/C23H25F3N8O2/c1-15(35)33-9-5-22(6-10-33)13-34(14-22)20-12-19(29-21(30-20)17-4-8-32(2)31-17)28-18-11-16(3-7-27-18)36-23(24,25)26/h3-4,7-8,11-12H,5-6,9-10,13-14H2,1-2H3,(H,27,28,29,30)
InChIKeyBFSYIKXBQSZILF-UHFFFAOYSA-N
XLogP3.36
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-[2-(1-methylpyrazol-3-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-methylpyrazol-3-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-methylpyrazol-3-yl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 163449933) is 1-[2-[2-(1-methylpyrazol-3-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-methylpyrazol-3-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-methylpyrazol-3-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(-c3ccn(C)n3)n1)C2.
What is the InChIKey of 1-[2-[2-(1-methylpyrazol-3-yl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The InChIKey is BFSYIKXBQSZILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-15(35)33-9-5-22(6-10-33)13-34(14-22)20-12-19(29-21(30-20)17-4-8-32(2)31-17)28-18-11-16(3-7-27-18)36-23(24,25)26/h3-4,7-8,11-12H,5-6,9-10,13-14H2,1-2H3,(H,27,28,29,30).
What are the key properties of 1-[2-[2-(1-methylpyrazol-3-yl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
1-[2-[2-(1-methylpyrazol-3-yl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 502.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-methylpyrazol-3-yl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 163449933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).