[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

C19H25F3N4O4 — CID 155832684

IUPAC[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncn1)N1C[C@@H]2CCCO[C@@H]2[C@H](N2CCCC2)C1
InChIInChI=1S/C17H24N4O2.C2HF3O2/c22-17(14-5-6-18-12-19-14)21-10-13-4-3-9-23-16(13)15(11-21)20-7-1-2-8-20;3-2(4,5)1(6)7/h5-6,12-13,15-16H,1-4,7-11H2;(H,6,7)/t13-,15+,16-;/m0./s1
InChIKeyQSPDMAIKXPGPTL-KXUOJWSUSA-N
MW430.43 g/mol
LogP1.83
Rot. Bonds2

About [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155832684) has the molecular formula C19H25F3N4O4 and a molecular weight of 430.43 g/mol. Its IUPAC name is [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155832684
Molecular FormulaC19H25F3N4O4
Molecular Weight430.43 g/mol
Exact Mass430.18
IUPAC Name[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncn1)N1C[C@@H]2CCCO[C@@H]2[C@H](N2CCCC2)C1
InChIInChI=1S/C17H24N4O2.C2HF3O2/c22-17(14-5-6-18-12-19-14)21-10-13-4-3-9-23-16(13)15(11-21)20-7-1-2-8-20;3-2(4,5)1(6)7/h5-6,12-13,15-16H,1-4,7-11H2;(H,6,7)/t13-,15+,16-;/m0./s1
InChIKeyQSPDMAIKXPGPTL-KXUOJWSUSA-N
XLogP1.83
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155832684) is [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccncn1)N1C[C@@H]2CCCO[C@@H]2[C@H](N2CCCC2)C1.
What is the InChIKey of [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QSPDMAIKXPGPTL-KXUOJWSUSA-N. The full InChI is InChI=1S/C17H24N4O2.C2HF3O2/c22-17(14-5-6-18-12-19-14)21-10-13-4-3-9-23-16(13)15(11-21)20-7-1-2-8-20;3-2(4,5)1(6)7/h5-6,12-13,15-16H,1-4,7-11H2;(H,6,7)/t13-,15+,16-;/m0./s1.
What are the key properties of [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).