2-[[6-(difluoromethyl)-2-ethyl-3-pyridinyl]sulfanyl]-6-(4-methylcyclohexyl)-2,6-diazaspiro[3.3]heptane

C20H29F2N3S — CID 170144137

IUPAC2-[[6-(difluoromethyl)-2-ethyl-3-pyridinyl]sulfanyl]-6-(4-methylcyclohexyl)-2,6-diazaspiro[3.3]heptane
SMILESCCc1nc(C(F)F)ccc1SN1CC2(C1)CN(C1CCC(C)CC1)C2
InChIInChI=1S/C20H29F2N3S/c1-3-16-18(9-8-17(23-16)19(21)22)26-25-12-20(13-25)10-24(11-20)15-6-4-14(2)5-7-15/h8-9,14-15,19H,3-7,10-13H2,1-2H3
InChIKeyXNKDMDWGKDDFKC-UHFFFAOYSA-N
MW381.54 g/mol
LogP4.78
Rot. Bonds5

About 2-[[6-(difluoromethyl)-2-ethyl-3-pyridinyl]sulfanyl]-6-(4-methylcyclohexyl)-2,6-diazaspiro[3.3]heptane

2-[[6-(difluoromethyl)-2-ethyl-3-pyridinyl]sulfanyl]-6-(4-methylcyclohexyl)-2,6-diazaspiro[3.3]heptane (PubChem CID 170144137) has the molecular formula C20H29F2N3S and a molecular weight of 381.54 g/mol. Its IUPAC name is 2-[[6-(difluoromethyl)-2-ethyl-3-pyridinyl]sulfanyl]-6-(4-methylcyclohexyl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[6-(difluoromethyl)-2-ethyl-3-pyridinyl]sulfanyl]-6-(4-methylcyclohexyl)-2,6-diazaspiro[3.3]heptane
PubChem CID170144137
Molecular FormulaC20H29F2N3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Name2-[[6-(difluoromethyl)-2-ethyl-3-pyridinyl]sulfanyl]-6-(4-methylcyclohexyl)-2,6-diazaspiro[3.3]heptane
SMILESCCc1nc(C(F)F)ccc1SN1CC2(C1)CN(C1CCC(C)CC1)C2
InChIInChI=1S/C20H29F2N3S/c1-3-16-18(9-8-17(23-16)19(21)22)26-25-12-20(13-25)10-24(11-20)15-6-4-14(2)5-7-15/h8-9,14-15,19H,3-7,10-13H2,1-2H3
InChIKeyXNKDMDWGKDDFKC-UHFFFAOYSA-N
XLogP4.78
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[[6-(difluoromethyl)-2-ethyl-3-pyridinyl]sulfanyl]-6-(4-methylcyclohexyl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[6-(difluoromethyl)-2-ethyl-3-pyridinyl]sulfanyl]-6-(4-methylcyclohexyl)-2,6-diazaspiro[3.3]heptane (CID 170144137) is 2-[[6-(difluoromethyl)-2-ethyl-3-pyridinyl]sulfanyl]-6-(4-methylcyclohexyl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[6-(difluoromethyl)-2-ethyl-3-pyridinyl]sulfanyl]-6-(4-methylcyclohexyl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[6-(difluoromethyl)-2-ethyl-3-pyridinyl]sulfanyl]-6-(4-methylcyclohexyl)-2,6-diazaspiro[3.3]heptane is CCc1nc(C(F)F)ccc1SN1CC2(C1)CN(C1CCC(C)CC1)C2.
What is the InChIKey of 2-[[6-(difluoromethyl)-2-ethyl-3-pyridinyl]sulfanyl]-6-(4-methylcyclohexyl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is XNKDMDWGKDDFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N3S/c1-3-16-18(9-8-17(23-16)19(21)22)26-25-12-20(13-25)10-24(11-20)15-6-4-14(2)5-7-15/h8-9,14-15,19H,3-7,10-13H2,1-2H3.
What are the key properties of 2-[[6-(difluoromethyl)-2-ethyl-3-pyridinyl]sulfanyl]-6-(4-methylcyclohexyl)-2,6-diazaspiro[3.3]heptane?
2-[[6-(difluoromethyl)-2-ethyl-3-pyridinyl]sulfanyl]-6-(4-methylcyclohexyl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 381.54 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(difluoromethyl)-2-ethyl-3-pyridinyl]sulfanyl]-6-(4-methylcyclohexyl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 170144137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).