N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid

C18H27F3N4O5 — CID 155836814

IUPACN-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N[C@@H]1CN(Cc2cnn(C)c2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3.C2HF3O2/c1-19-7-12(6-17-19)8-20-9-13-4-3-5-23-16(13)14(10-20)18-15(21)11-22-2;3-2(4,5)1(6)7/h6-7,13-14,16H,3-5,8-11H2,1-2H3,(H,18,21);(H,6,7)/t13-,14+,16-;/m0./s1
InChIKeyPKDSWSDQSVIIHH-VBOTXMRGSA-N
MW436.43 g/mol
LogP0.80
Rot. Bonds5

About N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid

N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155836814) has the molecular formula C18H27F3N4O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
PubChem CID155836814
Molecular FormulaC18H27F3N4O5
Molecular Weight436.43 g/mol
Exact Mass436.19
IUPAC NameN-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N[C@@H]1CN(Cc2cnn(C)c2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3.C2HF3O2/c1-19-7-12(6-17-19)8-20-9-13-4-3-5-23-16(13)14(10-20)18-15(21)11-22-2;3-2(4,5)1(6)7/h6-7,13-14,16H,3-5,8-11H2,1-2H3,(H,18,21);(H,6,7)/t13-,14+,16-;/m0./s1
InChIKeyPKDSWSDQSVIIHH-VBOTXMRGSA-N
XLogP0.80
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (CID 155836814) is N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid is COCC(=O)N[C@@H]1CN(Cc2cnn(C)c2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PKDSWSDQSVIIHH-VBOTXMRGSA-N. The full InChI is InChI=1S/C16H26N4O3.C2HF3O2/c1-19-7-12(6-17-19)8-20-9-13-4-3-5-23-16(13)14(10-20)18-15(21)11-22-2;3-2(4,5)1(6)7/h6-7,13-14,16H,3-5,8-11H2,1-2H3,(H,18,21);(H,6,7)/t13-,14+,16-;/m0./s1.
What are the key properties of N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 436.43 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).