2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

C16H24F2N4OS — CID 170143982

IUPAC2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(C)(F)F)cc1SN1CC2(C1)CN(C1CCOCC1)C2
InChIInChI=1S/C16H24F2N4OS/c1-15(17,18)13-7-14(20(2)19-13)24-22-10-16(11-22)8-21(9-16)12-3-5-23-6-4-12/h7,12H,3-6,8-11H2,1-2H3
InChIKeyJIPDUSHSLQCUFR-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.34
Rot. Bonds4

About 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (PubChem CID 170143982) has the molecular formula C16H24F2N4OS and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
PubChem CID170143982
Molecular FormulaC16H24F2N4OS
Molecular Weight358.46 g/mol
Exact Mass358.16
IUPAC Name2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(C)(F)F)cc1SN1CC2(C1)CN(C1CCOCC1)C2
InChIInChI=1S/C16H24F2N4OS/c1-15(17,18)13-7-14(20(2)19-13)24-22-10-16(11-22)8-21(9-16)12-3-5-23-6-4-12/h7,12H,3-6,8-11H2,1-2H3
InChIKeyJIPDUSHSLQCUFR-UHFFFAOYSA-N
XLogP2.34
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.34
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

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
2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143577
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143206
7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 172634851
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169160933
2-[(2-methyl-3-pyridinyl)sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143977
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
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
4-[8-(2,5-dimethylpyrazol-3-yl)sulfanyl-8-azaspiro[4.5]decan-3-yl]morpholine
CID 170119577
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
2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 170143609

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (CID 170143982) is 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is Cn1nc(C(C)(F)F)cc1SN1CC2(C1)CN(C1CCOCC1)C2.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is JIPDUSHSLQCUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4OS/c1-15(17,18)13-7-14(20(2)19-13)24-22-10-16(11-22)8-21(9-16)12-3-5-23-6-4-12/h7,12H,3-6,8-11H2,1-2H3.
What are the key properties of 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 358.46 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 170143982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).