N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid

C17H22F4N4O5S — CID 155833007

IUPACN-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCCC1CCOC12CN(c1ncc(F)cn1)C2)C1CC1
InChIInChI=1S/C15H21FN4O3S.C2HF3O2/c16-12-7-17-14(18-8-12)20-9-15(10-20)11(4-6-23-15)3-5-19-24(21,22)13-1-2-13;3-2(4,5)1(6)7/h7-8,11,13,19H,1-6,9-10H2;(H,6,7)
InChIKeyVMSWLVKHIMYXQN-UHFFFAOYSA-N
MW470.45 g/mol
LogP1.32
Rot. Bonds6

About N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid

N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155833007) has the molecular formula C17H22F4N4O5S and a molecular weight of 470.45 g/mol. Its IUPAC name is N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155833007
Molecular FormulaC17H22F4N4O5S
Molecular Weight470.45 g/mol
Exact Mass470.12
IUPAC NameN-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCCC1CCOC12CN(c1ncc(F)cn1)C2)C1CC1
InChIInChI=1S/C15H21FN4O3S.C2HF3O2/c16-12-7-17-14(18-8-12)20-9-15(10-20)11(4-6-23-15)3-5-19-24(21,22)13-1-2-13;3-2(4,5)1(6)7/h7-8,11,13,19H,1-6,9-10H2;(H,6,7)
InChIKeyVMSWLVKHIMYXQN-UHFFFAOYSA-N
XLogP1.32
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(8R)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide
CID 124779559
N-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide
CID 124779560
N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide
CID 131642551
N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide
CID 133141827
N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826221
9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155829390
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155831132
N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155831191
N-[[(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155831541
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155832215
N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 155832696
N-[[(3S,3aR,7aR)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155836769

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid (CID 155833007) is N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NCCC1CCOC12CN(c1ncc(F)cn1)C2)C1CC1.
What is the InChIKey of N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is VMSWLVKHIMYXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O3S.C2HF3O2/c16-12-7-17-14(18-8-12)20-9-15(10-20)11(4-6-23-15)3-5-19-24(21,22)13-1-2-13;3-2(4,5)1(6)7/h7-8,11,13,19H,1-6,9-10H2;(H,6,7).
What are the key properties of N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).