(4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate

C21H22F2N4O2 — CID 163577061

IUPAC(4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate
SMILESC=Cc1ccc(COC(=O)N2CCC3(CC3Nc3ncccn3)C(F)(F)C2)cc1
InChIInChI=1S/C21H22F2N4O2/c1-2-15-4-6-16(7-5-15)13-29-19(28)27-11-8-20(21(22,23)14-27)12-17(20)26-18-24-9-3-10-25-18/h2-7,9-10,17H,1,8,11-14H2,(H,24,25,26)
InChIKeyGEJYMXIEIHISKE-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.97
Rot. Bonds5

About (4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate

(4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 163577061) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID163577061
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name(4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate
SMILESC=Cc1ccc(COC(=O)N2CCC3(CC3Nc3ncccn3)C(F)(F)C2)cc1
InChIInChI=1S/C21H22F2N4O2/c1-2-15-4-6-16(7-5-15)13-29-19(28)27-11-8-20(21(22,23)14-27)12-17(20)26-18-24-9-3-10-25-18/h2-7,9-10,17H,1,8,11-14H2,(H,24,25,26)
InChIKeyGEJYMXIEIHISKE-UHFFFAOYSA-N
XLogP3.97
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate with MolForge

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Related Compounds

[4-(difluoromethyl)phenyl]methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134542888
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
(4-ethenylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate
CID 163928752
benzyl 6,6-difluoro-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 155892862
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate
CID 155144869
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914
1-O'-[(4-ethenylphenyl)methyl] 1-O-methyl 2-methylcyclopropane-1,1-dicarboxylate
CID 118199261
benzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 137432971
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of (4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate (CID 163577061) is (4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for (4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for (4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate is C=Cc1ccc(COC(=O)N2CCC3(CC3Nc3ncccn3)C(F)(F)C2)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is GEJYMXIEIHISKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-2-15-4-6-16(7-5-15)13-29-19(28)27-11-8-20(21(22,23)14-27)12-17(20)26-18-24-9-3-10-25-18/h2-7,9-10,17H,1,8,11-14H2,(H,24,25,26).
What are the key properties of (4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate?
(4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 163577061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).