7-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C18H23F3N6O2 — CID 155849732

IUPAC7-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCC3(CCN3c3ncccn3)C2)n(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6.C2HF3O2/c1-13-10-14(20(2)19-13)11-21-8-4-16(12-21)5-9-22(16)15-17-6-3-7-18-15;3-2(4,5)1(6)7/h3,6-7,10H,4-5,8-9,11-12H2,1-2H3;(H,6,7)
InChIKeyRIVPNCUUXDIEAJ-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.01
Rot. Bonds3

About 7-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

7-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155849732) has the molecular formula C18H23F3N6O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is 7-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155849732
Molecular FormulaC18H23F3N6O2
Molecular Weight412.42 g/mol
Exact Mass412.18
IUPAC Name7-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCC3(CCN3c3ncccn3)C2)n(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6.C2HF3O2/c1-13-10-14(20(2)19-13)11-21-8-4-16(12-21)5-9-22(16)15-17-6-3-7-18-15;3-2(4,5)1(6)7/h3,6-7,10H,4-5,8-9,11-12H2,1-2H3;(H,6,7)
InChIKeyRIVPNCUUXDIEAJ-UHFFFAOYSA-N
XLogP2.01
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(Imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
CID 118742810
(1-Methylpyrazol-3-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744476
8-[(1-Methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746459
N-[(6-methyl-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747006
2-[2-[(3,5-Dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 53623743
2-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 95349873
2-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 95349874
(4S)-1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane
CID 97397695
(4R)-1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane
CID 97397696
1-[(1-Methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane
CID 131658574
4-[[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
CID 146109171
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154885187

Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155849732) is 7-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Cc1cc(CN2CCC3(CCN3c3ncccn3)C2)n(C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is RIVPNCUUXDIEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6.C2HF3O2/c1-13-10-14(20(2)19-13)11-21-8-4-16(12-21)5-9-22(16)15-17-6-3-7-18-15;3-2(4,5)1(6)7/h3,6-7,10H,4-5,8-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 7-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
7-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 412.42 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).