6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane

C17H21F3N4OS — CID 170738039

IUPAC6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ncc1SN1CC2(CC(N3CC4(COC4)C3)C2)C1
InChIInChI=1S/C17H21F3N4OS/c1-11-13(4-21-14(22-11)17(18,19)20)26-24-7-15(8-24)2-12(3-15)23-5-16(6-23)9-25-10-16/h4,12H,2-3,5-10H2,1H3
InChIKeyFROPSKNXDCPIAM-UHFFFAOYSA-N
MW386.44 g/mol
LogP2.61
Rot. Bonds3

About 6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane

6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 170738039) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is 6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID170738039
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC Name6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ncc1SN1CC2(CC(N3CC4(COC4)C3)C2)C1
InChIInChI=1S/C17H21F3N4OS/c1-11-13(4-21-14(22-11)17(18,19)20)26-24-7-15(8-24)2-12(3-15)23-5-16(6-23)9-25-10-16/h4,12H,2-3,5-10H2,1H3
InChIKeyFROPSKNXDCPIAM-UHFFFAOYSA-N
XLogP2.61
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane (CID 170738039) is 6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane is Cc1nc(C(F)(F)F)ncc1SN1CC2(CC(N3CC4(COC4)C3)C2)C1.
What is the InChIKey of 6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is FROPSKNXDCPIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c1-11-13(4-21-14(22-11)17(18,19)20)26-24-7-15(8-24)2-12(3-15)23-5-16(6-23)9-25-10-16/h4,12H,2-3,5-10H2,1H3.
What are the key properties of 6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane?
6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 386.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 170738039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).