ethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate

C22H25ClF3N5O3 — CID 166061369

IUPACethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate
SMILESCCOC(=O)C1CCCC2(CCN(c3cc(Nc4cc(OC(F)(F)F)ccn4)nc(Cl)n3)C2)C1
InChIInChI=1S/C22H25ClF3N5O3/c1-2-33-19(32)14-4-3-6-21(12-14)7-9-31(13-21)18-11-17(29-20(23)30-18)28-16-10-15(5-8-27-16)34-22(24,25)26/h5,8,10-11,14H,2-4,6-7,9,12-13H2,1H3,(H,27,28,29,30)
InChIKeyXGDBRMGYXCKKDX-UHFFFAOYSA-N
MW499.92 g/mol
LogP5.12
Rot. Bonds6

About ethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate

ethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate (PubChem CID 166061369) has the molecular formula C22H25ClF3N5O3 and a molecular weight of 499.92 g/mol. Its IUPAC name is ethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate
PubChem CID166061369
Molecular FormulaC22H25ClF3N5O3
Molecular Weight499.92 g/mol
Exact Mass499.16
IUPAC Nameethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate
SMILESCCOC(=O)C1CCCC2(CCN(c3cc(Nc4cc(OC(F)(F)F)ccn4)nc(Cl)n3)C2)C1
InChIInChI=1S/C22H25ClF3N5O3/c1-2-33-19(32)14-4-3-6-21(12-14)7-9-31(13-21)18-11-17(29-20(23)30-18)28-16-10-15(5-8-27-16)34-22(24,25)26/h5,8,10-11,14H,2-4,6-7,9,12-13H2,1H3,(H,27,28,29,30)
InChIKeyXGDBRMGYXCKKDX-UHFFFAOYSA-N
XLogP5.12
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate with MolForge

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Related Compounds

2-[2-(3-aminophenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide
CID 166061277
1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
CID 166061265
6-(2-azaspiro[4.5]decan-2-yl)-2-pyridin-3-yl-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine
CID 166713273
1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 166713230
1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
CID 166713479
1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
CID 166713352
ethyl 3-methyl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyridine-2-carboxylate
CID 162721731
1-[2-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
CID 166713481
[(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone
CID 170192188
2-[6-[(5-methoxy-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-N-methyl-2-azaspiro[4.5]decane-7-carboxamide
CID 166061341
1-[2-[2-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanol
CID 166713310
N-methyl-2-[6-[(4-methylsulfanyl-2-pyridinyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxamide
CID 166061264

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate?
The IUPAC name of ethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate (CID 166061369) is ethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for ethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for ethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate is CCOC(=O)C1CCCC2(CCN(c3cc(Nc4cc(OC(F)(F)F)ccn4)nc(Cl)n3)C2)C1.
What is the InChIKey of ethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate?
The InChIKey is XGDBRMGYXCKKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N5O3/c1-2-33-19(32)14-4-3-6-21(12-14)7-9-31(13-21)18-11-17(29-20(23)30-18)28-16-10-15(5-8-27-16)34-22(24,25)26/h5,8,10-11,14H,2-4,6-7,9,12-13H2,1H3,(H,27,28,29,30).
What are the key properties of ethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate?
ethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate has a molecular weight of 499.92 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 166061369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).