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

C17H22F4N4O5S — CID 155829390

IUPAC9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C15H21FN4O3S.C2HF3O2/c16-11-7-17-14(18-8-11)19-12-6-15(23-9-12)4-1-5-20(10-15)24(21,22)13-2-3-13;3-2(4,5)1(6)7/h7-8,12-13H,1-6,9-10H2,(H,17,18,19);(H,6,7)
InChIKeyXGAJRSVYSOGQAG-UHFFFAOYSA-N
MW470.45 g/mol
LogP1.78
Rot. Bonds4

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

9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155829390) has the molecular formula C17H22F4N4O5S and a molecular weight of 470.45 g/mol. Its IUPAC name is 9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155829390
Molecular FormulaC17H22F4N4O5S
Molecular Weight470.45 g/mol
Exact Mass470.12
IUPAC Name9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C15H21FN4O3S.C2HF3O2/c16-11-7-17-14(18-8-11)19-12-6-15(23-9-12)4-1-5-20(10-15)24(21,22)13-2-3-13;3-2(4,5)1(6)7/h7-8,12-13H,1-6,9-10H2,(H,17,18,19);(H,6,7)
InChIKeyXGAJRSVYSOGQAG-UHFFFAOYSA-N
XLogP1.78
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 97489730

Frequently Asked Questions

What is the IUPAC name of 9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 155829390) is 9-cyclopropylsulfonyl-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-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1.
What is the InChIKey of 9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XGAJRSVYSOGQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O3S.C2HF3O2/c16-11-7-17-14(18-8-11)19-12-6-15(23-9-12)4-1-5-20(10-15)24(21,22)13-2-3-13;3-2(4,5)1(6)7/h7-8,12-13H,1-6,9-10H2,(H,17,18,19);(H,6,7).
What are the key properties of 9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).