(5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid

C17H26F3N5O5S — CID 155830185

IUPAC(5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N[C@@H]2CCO[C@]3(CCN(S(=O)(=O)N(C)C)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O3S.C2HF3O2/c1-12-9-16-14(17-10-12)18-13-4-7-23-15(8-13)5-6-20(11-15)24(21,22)19(2)3;3-2(4,5)1(6)7/h9-10,13H,4-8,11H2,1-3H3,(H,16,17,18);(H,6,7)/t13-,15-;/m1./s1
InChIKeyKXZHQODGXMFFCL-SWYZXDRTSA-N
MW469.49 g/mol
LogP1.26
Rot. Bonds4

About (5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid

(5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155830185) has the molecular formula C17H26F3N5O5S and a molecular weight of 469.49 g/mol. Its IUPAC name is (5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155830185
Molecular FormulaC17H26F3N5O5S
Molecular Weight469.49 g/mol
Exact Mass469.16
IUPAC Name(5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N[C@@H]2CCO[C@]3(CCN(S(=O)(=O)N(C)C)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O3S.C2HF3O2/c1-12-9-16-14(17-10-12)18-13-4-7-23-15(8-13)5-6-20(11-15)24(21,22)19(2)3;3-2(4,5)1(6)7/h9-10,13H,4-8,11H2,1-3H3,(H,16,17,18);(H,6,7)/t13-,15-;/m1./s1
InChIKeyKXZHQODGXMFFCL-SWYZXDRTSA-N
XLogP1.26
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 124521973
2-[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 124521974
2-[3-[(5-Fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 131649705
(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
8-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155827206
1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155827435
9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155828430
(5R,9S)-2-cyclopentyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828447
1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
CID 155828949
9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155829390

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 155830185) is (5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid is Cc1cnc(N[C@@H]2CCO[C@]3(CCN(S(=O)(=O)N(C)C)C3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is KXZHQODGXMFFCL-SWYZXDRTSA-N. The full InChI is InChI=1S/C15H25N5O3S.C2HF3O2/c1-12-9-16-14(17-10-12)18-13-4-7-23-15(8-13)5-6-20(11-15)24(21,22)19(2)3;3-2(4,5)1(6)7/h9-10,13H,4-8,11H2,1-3H3,(H,16,17,18);(H,6,7)/t13-,15-;/m1./s1.
What are the key properties of (5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid?
(5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 469.49 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-N,N-dimethyl-9-[(5-methylpyrimidin-2-yl)amino]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).