N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

C24H29F6N3O6 — CID 155842772

About N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155842772) has the molecular formula C24H29F6N3O6 and a molecular weight of 569.50 g/mol. Its IUPAC name is N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155842772
• Molecular Formula: C24H29F6N3O6
• Molecular Weight: 569.50 g/mol
• Exact Mass: 569.20
• IUPAC Name: N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CC[C@H]3OCC[C@@]3(CCNc3ccccn3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H27N3O2.2C2HF3O2/c1-16-5-6-17(25-16)14-23-12-7-18-20(15-23,9-13-24-18)8-11-22-19-4-2-3-10-21-19;2*3-2(4,5)1(6)7/h2-6,10,18H,7-9,11-15H2,1H3,(H,21,22);2*(H,6,7)/t18-,20+;;/m1../s1
• InChIKey: CAHKXGRZKGMGHM-MTCGPQPOSA-N
• XLogP: 4.73
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155842772) is N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CC[C@H]3OCC[C@@]3(CCNc3ccccn3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CAHKXGRZKGMGHM-MTCGPQPOSA-N. The full InChI is InChI=1S/C20H27N3O2.2C2HF3O2/c1-16-5-6-17(25-16)14-23-12-7-18-20(15-23,9-13-24-18)8-11-22-19-4-2-3-10-21-19;2*3-2(4,5)1(6)7/h2-6,10,18H,7-9,11-15H2,1H3,(H,21,22);2*(H,6,7)/t18-,20+;;/m1../s1.

What are the key properties of N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).