2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine

C15H19F3N4O3S — CID 170738037

IUPAC2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CC(NC3COC3)C2)C1
InChIInChI=1S/C15H19F3N4O3S/c1-9-12(4-19-13(20-9)15(16,17)18)26(23,24)22-7-14(8-22)2-10(3-14)21-11-5-25-6-11/h4,10-11,21H,2-3,5-8H2,1H3
InChIKeyKZVMEQFLCPZGOO-UHFFFAOYSA-N
MW392.40 g/mol
LogP0.95
Rot. Bonds4

About 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine

2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine (PubChem CID 170738037) has the molecular formula C15H19F3N4O3S and a molecular weight of 392.40 g/mol. Its IUPAC name is 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine.

Molecular Properties

Compound Name2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine
PubChem CID170738037
Molecular FormulaC15H19F3N4O3S
Molecular Weight392.40 g/mol
Exact Mass392.11
IUPAC Name2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CC(NC3COC3)C2)C1
InChIInChI=1S/C15H19F3N4O3S/c1-9-12(4-19-13(20-9)15(16,17)18)26(23,24)22-7-14(8-22)2-10(3-14)21-11-5-25-6-11/h4,10-11,21H,2-3,5-8H2,1H3
InChIKeyKZVMEQFLCPZGOO-UHFFFAOYSA-N
XLogP0.95
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine?
The IUPAC name of 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine (CID 170738037) is 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine.
What is the SMILES notation for 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine?
The canonical SMILES for 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine is Cc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CC(NC3COC3)C2)C1.
What is the InChIKey of 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine?
The InChIKey is KZVMEQFLCPZGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O3S/c1-9-12(4-19-13(20-9)15(16,17)18)26(23,24)22-7-14(8-22)2-10(3-14)21-11-5-25-6-11/h4,10-11,21H,2-3,5-8H2,1H3.
What are the key properties of 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine?
2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine has a molecular weight of 392.40 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine is sourced from PubChem (CID 170738037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).