cyclopentyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid

C20H27F3N4O3 — CID 155847939

IUPACcyclopentyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCC1)N1CCC2(CCCN2c2ncccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O.C2HF3O2/c23-16(15-5-1-2-6-15)21-13-8-18(9-14-21)7-3-12-22(18)17-19-10-4-11-20-17;3-2(4,5)1(6)7/h4,10-11,15H,1-3,5-9,12-14H2;(H,6,7)
InChIKeyYUNIQZAFUVQYBS-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.26
Rot. Bonds2

About cyclopentyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid

cyclopentyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155847939) has the molecular formula C20H27F3N4O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is cyclopentyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopentyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155847939
Molecular FormulaC20H27F3N4O3
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC Namecyclopentyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCC1)N1CCC2(CCCN2c2ncccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O.C2HF3O2/c23-16(15-5-1-2-6-15)21-13-8-18(9-14-21)7-3-12-22(18)17-19-10-4-11-20-17;3-2(4,5)1(6)7/h4,10-11,15H,1-3,5-9,12-14H2;(H,6,7)
InChIKeyYUNIQZAFUVQYBS-UHFFFAOYSA-N
XLogP3.26
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bmy 21502
CID 129930
US11142526, Example 32
CID 137525033
2-{4-[1-(4,4,4-Trifluorobutanoyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine
CID 45224737
2-{4-[1-(3,3,3-Trifluoropropanoyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine
CID 45227957
N-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-1-pyrrolidin-1-ylcyclopentane-1-carboxamide
CID 99929645
2-(2-Methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742449
2-Ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742463
2-(Cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742471
2-(Cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742472
1-Ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742700
1-(3-Methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742706
1-(2-Methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742720

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopentyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid (CID 155847939) is cyclopentyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopentyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopentyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCCC1)N1CCC2(CCCN2c2ncccn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopentyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YUNIQZAFUVQYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O.C2HF3O2/c23-16(15-5-1-2-6-15)21-13-8-18(9-14-21)7-3-12-22(18)17-19-10-4-11-20-17;3-2(4,5)1(6)7/h4,10-11,15H,1-3,5-9,12-14H2;(H,6,7).
What are the key properties of cyclopentyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
cyclopentyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 428.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).