2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C19H27F3N4O5 — CID 127021905

IUPAC2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CC[C@@H]3O[C@@H](COCC(=O)N(C)C)CC[C@@H]32)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-12-8-18-17(19-9-12)21-7-6-15-14(21)5-4-13(24-15)10-23-11-16(22)20(2)3;3-2(4,5)1(6)7/h8-9,13-15H,4-7,10-11H2,1-3H3;(H,6,7)/t13-,14+,15+;/m1./s1
InChIKeyFOUZNPWTFNQSAZ-DSMRVHDJSA-N
MW448.44 g/mol
LogP1.65
Rot. Bonds5

About 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 127021905) has the molecular formula C19H27F3N4O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID127021905
Molecular FormulaC19H27F3N4O5
Molecular Weight448.44 g/mol
Exact Mass448.19
IUPAC Name2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CC[C@@H]3O[C@@H](COCC(=O)N(C)C)CC[C@@H]32)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-12-8-18-17(19-9-12)21-7-6-15-14(21)5-4-13(24-15)10-23-11-16(22)20(2)3;3-2(4,5)1(6)7/h8-9,13-15H,4-7,10-11H2,1-3H3;(H,6,7)/t13-,14+,15+;/m1./s1
InChIKeyFOUZNPWTFNQSAZ-DSMRVHDJSA-N
XLogP1.65
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 127021905) is 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is Cc1cnc(N2CC[C@@H]3O[C@@H](COCC(=O)N(C)C)CC[C@@H]32)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is FOUZNPWTFNQSAZ-DSMRVHDJSA-N. The full InChI is InChI=1S/C17H26N4O3.C2HF3O2/c1-12-8-18-17(19-9-12)21-7-6-15-14(21)5-4-13(24-15)10-23-11-16(22)20(2)3;3-2(4,5)1(6)7/h8-9,13-15H,4-7,10-11H2,1-3H3;(H,6,7)/t13-,14+,15+;/m1./s1.
What are the key properties of 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).