6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane

C16H21F3N4OS — CID 170738185

IUPAC6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane
SMILESCn1nc(C(F)(F)F)cc1SN1CC2(CC(N3CC4(CCO4)C3)C2)C1
InChIInChI=1S/C16H21F3N4OS/c1-21-13(4-12(20-21)16(17,18)19)25-23-7-14(8-23)5-11(6-14)22-9-15(10-22)2-3-24-15/h4,11H,2-3,5-10H2,1H3
InChIKeyWZYGWQJUCFYLID-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.39
Rot. Bonds3

About 6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane

6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane (PubChem CID 170738185) has the molecular formula C16H21F3N4OS and a molecular weight of 374.43 g/mol. Its IUPAC name is 6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane
PubChem CID170738185
Molecular FormulaC16H21F3N4OS
Molecular Weight374.43 g/mol
Exact Mass374.14
IUPAC Name6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane
SMILESCn1nc(C(F)(F)F)cc1SN1CC2(CC(N3CC4(CCO4)C3)C2)C1
InChIInChI=1S/C16H21F3N4OS/c1-21-13(4-12(20-21)16(17,18)19)25-23-7-14(8-23)5-11(6-14)22-9-15(10-22)2-3-24-15/h4,11H,2-3,5-10H2,1H3
InChIKeyWZYGWQJUCFYLID-UHFFFAOYSA-N
XLogP2.39
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143982
8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 169144072
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
6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 170121314
4-[8-(2,5-dimethylpyrazol-3-yl)sulfanyl-8-azaspiro[4.5]decan-3-yl]morpholine
CID 170119577
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143206
2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143577
7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907011
(5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane
CID 168907043
1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine
CID 170144116
4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168907313

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane (CID 170738185) is 6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane is Cn1nc(C(F)(F)F)cc1SN1CC2(CC(N3CC4(CCO4)C3)C2)C1.
What is the InChIKey of 6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane?
The InChIKey is WZYGWQJUCFYLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4OS/c1-21-13(4-12(20-21)16(17,18)19)25-23-7-14(8-23)5-11(6-14)22-9-15(10-22)2-3-24-15/h4,11H,2-3,5-10H2,1H3.
What are the key properties of 6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane?
6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane has a molecular weight of 374.43 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 170738185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).