9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C16H22F4N4O5S — CID 155841001

IUPAC9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21FN4O3S.C2HF3O2/c1-2-23(20,21)19-5-3-4-14(10-19)6-12(9-22-14)18-13-16-7-11(15)8-17-13;3-2(4,5)1(6)7/h7-8,12H,2-6,9-10H2,1H3,(H,16,17,18);(H,6,7)
InChIKeyWJENRLWFQAKQIV-UHFFFAOYSA-N
MW458.43 g/mol
LogP1.63
Rot. Bonds4

About 9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155841001) has the molecular formula C16H22F4N4O5S and a molecular weight of 458.43 g/mol. Its IUPAC name is 9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155841001
Molecular FormulaC16H22F4N4O5S
Molecular Weight458.43 g/mol
Exact Mass458.12
IUPAC Name9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21FN4O3S.C2HF3O2/c1-2-23(20,21)19-5-3-4-14(10-19)6-12(9-22-14)18-13-16-7-11(15)8-17-13;3-2(4,5)1(6)7/h7-8,12H,2-6,9-10H2,1H3,(H,16,17,18);(H,6,7)
InChIKeyWJENRLWFQAKQIV-UHFFFAOYSA-N
XLogP1.63
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-Ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743453
N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide
CID 97474220
N-[(5R,9R)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide
CID 97475590
N-[(5R,9R)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide
CID 97476276
N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide
CID 97476667
(3R,5R)-9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489485
(3S,5R)-9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489486
(3R,5S)-9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489487
(3S,5S)-9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489488
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489493
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489494
2-[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 97489729

Frequently Asked Questions

What is the IUPAC name of 9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 155841001) is 9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WJENRLWFQAKQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O3S.C2HF3O2/c1-2-23(20,21)19-5-3-4-14(10-19)6-12(9-22-14)18-13-16-7-11(15)8-17-13;3-2(4,5)1(6)7/h7-8,12H,2-6,9-10H2,1H3,(H,16,17,18);(H,6,7).
What are the key properties of 9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 458.43 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).