2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine

C16H19F3N6O2S — CID 178076397

IUPAC2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine
SMILESCCS(=O)(=O)N1CC2(CC(Nc3ncc(C(F)(F)F)c(-n4cccn4)n3)C2)C1
InChIInChI=1S/C16H19F3N6O2S/c1-2-28(26,27)24-9-15(10-24)6-11(7-15)22-14-20-8-12(16(17,18)19)13(23-14)25-5-3-4-21-25/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,20,22,23)
InChIKeyMFAVYFWNXSITFB-UHFFFAOYSA-N
MW416.43 g/mol
LogP1.91
Rot. Bonds5

About 2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine

2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine (PubChem CID 178076397) has the molecular formula C16H19F3N6O2S and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine
PubChem CID178076397
Molecular FormulaC16H19F3N6O2S
Molecular Weight416.43 g/mol
Exact Mass416.12
IUPAC Name2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine
SMILESCCS(=O)(=O)N1CC2(CC(Nc3ncc(C(F)(F)F)c(-n4cccn4)n3)C2)C1
InChIInChI=1S/C16H19F3N6O2S/c1-2-28(26,27)24-9-15(10-24)6-11(7-15)22-14-20-8-12(16(17,18)19)13(23-14)25-5-3-4-21-25/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,20,22,23)
InChIKeyMFAVYFWNXSITFB-UHFFFAOYSA-N
XLogP1.91
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine?
The IUPAC name of 2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine (CID 178076397) is 2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine.
What is the SMILES notation for 2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine?
The canonical SMILES for 2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine is CCS(=O)(=O)N1CC2(CC(Nc3ncc(C(F)(F)F)c(-n4cccn4)n3)C2)C1.
What is the InChIKey of 2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine?
The InChIKey is MFAVYFWNXSITFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O2S/c1-2-28(26,27)24-9-15(10-24)6-11(7-15)22-14-20-8-12(16(17,18)19)13(23-14)25-5-3-4-21-25/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,20,22,23).
What are the key properties of 2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine?
2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine has a molecular weight of 416.43 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine is sourced from PubChem (CID 178076397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).