7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid

C16H21F3N4O5S — CID 155834007

IUPAC7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC(Nc3ncccn3)CO2)C1
InChIInChI=1S/C14H20N4O3S.C2HF3O2/c19-22(20,12-2-3-12)18-7-4-14(10-18)8-11(9-21-14)17-13-15-5-1-6-16-13;3-2(4,5)1(6)7/h1,5-6,11-12H,2-4,7-10H2,(H,15,16,17);(H,6,7)
InChIKeyNYAQFKNSYJMXBE-UHFFFAOYSA-N
MW438.43 g/mol
LogP1.25
Rot. Bonds4

About 7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid

7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155834007) has the molecular formula C16H21F3N4O5S and a molecular weight of 438.43 g/mol. Its IUPAC name is 7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155834007
Molecular FormulaC16H21F3N4O5S
Molecular Weight438.43 g/mol
Exact Mass438.12
IUPAC Name7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC(Nc3ncccn3)CO2)C1
InChIInChI=1S/C14H20N4O3S.C2HF3O2/c19-22(20,12-2-3-12)18-7-4-14(10-18)8-11(9-21-14)17-13-15-5-1-6-16-13;3-2(4,5)1(6)7/h1,5-6,11-12H,2-4,7-10H2,(H,15,16,17);(H,6,7)
InChIKeyNYAQFKNSYJMXBE-UHFFFAOYSA-N
XLogP1.25
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-Cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743445
8-Ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743453
(3R,5R)-7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778039
(3R,5S)-7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778040
(3S,5S)-7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521785
(3S,5R)-7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521786
7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131659807
7-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134074871
N-[[(3S,3aS,6aS)-5-(2-ethylsulfonylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155825967
N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826160
(5R,7R)-N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 155826329
N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826963

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid (CID 155834007) is 7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC(Nc3ncccn3)CO2)C1.
What is the InChIKey of 7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NYAQFKNSYJMXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S.C2HF3O2/c19-22(20,12-2-3-12)18-7-4-14(10-18)8-11(9-21-14)17-13-15-5-1-6-16-13;3-2(4,5)1(6)7/h1,5-6,11-12H,2-4,7-10H2,(H,15,16,17);(H,6,7).
What are the key properties of 7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 438.43 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).