6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane

C19H28F2N4OS — CID 170121314

IUPAC6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCn1nc(C(F)F)cc1SN1CCC2(CCC(N3CC4(COC4)C3)C2)CC1
InChIInChI=1S/C19H28F2N4OS/c1-23-16(8-15(22-23)17(20)21)27-25-6-4-18(5-7-25)3-2-14(9-18)24-10-19(11-24)12-26-13-19/h8,14,17H,2-7,9-13H2,1H3
InChIKeyFPAQEBKNOIODSZ-UHFFFAOYSA-N
MW398.52 g/mol
LogP3.33
Rot. Bonds4

About 6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane

6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 170121314) has the molecular formula C19H28F2N4OS and a molecular weight of 398.52 g/mol. Its IUPAC name is 6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID170121314
Molecular FormulaC19H28F2N4OS
Molecular Weight398.52 g/mol
Exact Mass398.20
IUPAC Name6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCn1nc(C(F)F)cc1SN1CCC2(CCC(N3CC4(COC4)C3)C2)CC1
InChIInChI=1S/C19H28F2N4OS/c1-23-16(8-15(22-23)17(20)21)27-25-6-4-18(5-7-25)3-2-14(9-18)24-10-19(11-24)12-26-13-19/h8,14,17H,2-7,9-13H2,1H3
InChIKeyFPAQEBKNOIODSZ-UHFFFAOYSA-N
XLogP3.33
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of 6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 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) is 6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane is Cn1nc(C(F)F)cc1SN1CCC2(CCC(N3CC4(COC4)C3)C2)CC1.
What is the InChIKey of 6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is FPAQEBKNOIODSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4OS/c1-23-16(8-15(22-23)17(20)21)27-25-6-4-18(5-7-25)3-2-14(9-18)24-10-19(11-24)12-26-13-19/h8,14,17H,2-7,9-13H2,1H3.
What are the key properties of 6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane?
6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 398.52 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 170121314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).