N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid

C18H26F3N5O5 — CID 155839550

IUPACN-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NC[C@H]1CO[C@@H]2CN(c3cc(N(C)C)ncn3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O3.C2HF3O2/c1-20(2)14-4-15(19-10-18-14)21-6-12-11(8-24-13(12)7-21)5-17-16(22)9-23-3;3-2(4,5)1(6)7/h4,10-13H,5-9H2,1-3H3,(H,17,22);(H,6,7)/t11-,12+,13+;/m0./s1
InChIKeyOSLNSOSTGRKOLY-LUHWTZLKSA-N
MW449.43 g/mol
LogP0.39
Rot. Bonds6

About N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid

N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155839550) has the molecular formula C18H26F3N5O5 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
PubChem CID155839550
Molecular FormulaC18H26F3N5O5
Molecular Weight449.43 g/mol
Exact Mass449.19
IUPAC NameN-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NC[C@H]1CO[C@@H]2CN(c3cc(N(C)C)ncn3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O3.C2HF3O2/c1-20(2)14-4-15(19-10-18-14)21-6-12-11(8-24-13(12)7-21)5-17-16(22)9-23-3;3-2(4,5)1(6)7/h4,10-13H,5-9H2,1-3H3,(H,17,22);(H,6,7)/t11-,12+,13+;/m0./s1
InChIKeyOSLNSOSTGRKOLY-LUHWTZLKSA-N
XLogP0.39
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155826385
N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155827466
2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155828165
N-[[(3R,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155831392
(3R,3aS,6aS)-N-(1-methylpiperidin-4-yl)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155831506
N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155834164
1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
CID 155836767
1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid
CID 155837130
N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155839361
[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155840112
N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155843086

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (CID 155839550) is N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid is COCC(=O)NC[C@H]1CO[C@@H]2CN(c3cc(N(C)C)ncn3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is OSLNSOSTGRKOLY-LUHWTZLKSA-N. The full InChI is InChI=1S/C16H25N5O3.C2HF3O2/c1-20(2)14-4-15(19-10-18-14)21-6-12-11(8-24-13(12)7-21)5-17-16(22)9-23-3;3-2(4,5)1(6)7/h4,10-13H,5-9H2,1-3H3,(H,17,22);(H,6,7)/t11-,12+,13+;/m0./s1.
What are the key properties of N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 449.43 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).