(4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)

C20H27F7N4O5 — CID 155828889

About (4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)

(4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828889) has the molecular formula C20H27F7N4O5 and a molecular weight of 536.45 g/mol. Its IUPAC name is (4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155828889
• Molecular Formula: C20H27F7N4O5
• Molecular Weight: 536.45 g/mol
• Exact Mass: 536.19
• IUPAC Name: (4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN(CC)[C@@H]1CN(c2ncc(F)cn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H25FN4O.2C2HF3O2/c1-3-20(4-2)14-11-21(16-18-8-13(17)9-19-16)10-12-6-5-7-22-15(12)14;2*3-2(4,5)1(6)7/h8-9,12,14-15H,3-7,10-11H2,1-2H3;2*(H,6,7)/t12-,14+,15-;;/m0../s1
• InChIKey: YHZHYRNVMVUURO-CIRCTZLYSA-N
• XLogP: 3.21
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.45
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (CID 155828889) is (4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)[C@@H]1CN(c2ncc(F)cn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YHZHYRNVMVUURO-CIRCTZLYSA-N. The full InChI is InChI=1S/C16H25FN4O.2C2HF3O2/c1-3-20(4-2)14-11-21(16-18-8-13(17)9-19-16)10-12-6-5-7-22-15(12)14;2*3-2(4,5)1(6)7/h8-9,12,14-15H,3-7,10-11H2,1-2H3;2*(H,6,7)/t12-,14+,15-;;/m0../s1.

What are the key properties of (4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?

(4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).