2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

C15H21F3N4O2S — CID 170143206

IUPAC2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(F)(F)F)cc1S(=O)N1CC2(CN(C3CCOCC3)C2)C1
InChIInChI=1S/C15H21F3N4O2S/c1-20-13(6-12(19-20)15(16,17)18)25(23)22-9-14(10-22)7-21(8-14)11-2-4-24-5-3-11/h6,11H,2-5,7-10H2,1H3
InChIKeyIVXRMSUHJNYOMM-UHFFFAOYSA-N
MW378.42 g/mol
LogP1.26
Rot. Bonds3

About 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (PubChem CID 170143206) has the molecular formula C15H21F3N4O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
PubChem CID170143206
Molecular FormulaC15H21F3N4O2S
Molecular Weight378.42 g/mol
Exact Mass378.13
IUPAC Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(F)(F)F)cc1S(=O)N1CC2(CN(C3CCOCC3)C2)C1
InChIInChI=1S/C15H21F3N4O2S/c1-20-13(6-12(19-20)15(16,17)18)25(23)22-9-14(10-22)7-21(8-14)11-2-4-24-5-3-11/h6,11H,2-5,7-10H2,1H3
InChIKeyIVXRMSUHJNYOMM-UHFFFAOYSA-N
XLogP1.26
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyethyl)-N-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-2-azaspiro[3.4]octan-6-amine
CID 170738108
2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143982
2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143577
2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143753
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161169
7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907011
7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 172634851
4-[(6R)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine
CID 174173595
4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine
CID 174173548
(5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane
CID 168907043
6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
CID 169160908
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169160933

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (CID 170143206) is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is Cn1nc(C(F)(F)F)cc1S(=O)N1CC2(CN(C3CCOCC3)C2)C1.
What is the InChIKey of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is IVXRMSUHJNYOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2S/c1-20-13(6-12(19-20)15(16,17)18)25(23)22-9-14(10-22)7-21(8-14)11-2-4-24-5-3-11/h6,11H,2-5,7-10H2,1H3.
What are the key properties of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 378.42 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 170143206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).