(3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H23F6N3O7 — CID 155837119

About (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837119) has the molecular formula C22H23F6N3O7 and a molecular weight of 555.43 g/mol. Its IUPAC name is (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155837119
• Molecular Formula: C22H23F6N3O7
• Molecular Weight: 555.43 g/mol
• Exact Mass: 555.14
• IUPAC Name: (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(Nc1cccnc1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccco2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21N3O3.2C2HF3O2/c22-18(20-13-3-1-8-19-11-13)17-6-5-15-16(24-17)7-9-21(15)12-14-4-2-10-23-14;2*3-2(4,5)1(6)7/h1-4,8,10-11,15-17H,5-7,9,12H2,(H,20,22);2*(H,6,7)/t15-,16-,17+;;/m1../s1
• InChIKey: VPLDBRFHSRIZNH-HREQYLLUSA-N
• XLogP: 3.70
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.43
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155837119) is (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1cccnc1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccco2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VPLDBRFHSRIZNH-HREQYLLUSA-N. The full InChI is InChI=1S/C18H21N3O3.2C2HF3O2/c22-18(20-13-3-1-8-19-11-13)17-6-5-15-16(24-17)7-9-21(15)12-14-4-2-10-23-14;2*3-2(4,5)1(6)7/h1-4,8,10-11,15-17H,5-7,9,12H2,(H,20,22);2*(H,6,7)/t15-,16-,17+;;/m1../s1.

What are the key properties of (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 555.43 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).