(3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)

C23H25F6N3O6S — CID 127023920

About (3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023920) has the molecular formula C23H25F6N3O6S and a molecular weight of 585.52 g/mol. Its IUPAC name is (3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023920
• Molecular Formula: C23H25F6N3O6S
• Molecular Weight: 585.52 g/mol
• Exact Mass: 585.14
• IUPAC Name: (3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NCCc1cccs1)[C@]12COC[C@H]1CN(Cc1ccncc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N3O2S.2C2HF3O2/c23-18(21-8-5-17-2-1-9-25-17)19-13-22(11-16(19)12-24-14-19)10-15-3-6-20-7-4-15;2*3-2(4,5)1(6)7/h1-4,6-7,9,16H,5,8,10-14H2,(H,21,23);2*(H,6,7)/t16-,19-;;/m1../s1
• InChIKey: YNYPRXFQXYKPHK-NMWSZSNKSA-N
• XLogP: 3.22
• TPSA: 129.06 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	585.52
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 127023920) is (3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCCc1cccs1)[C@]12COC[C@H]1CN(Cc1ccncc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YNYPRXFQXYKPHK-NMWSZSNKSA-N. The full InChI is InChI=1S/C19H23N3O2S.2C2HF3O2/c23-18(21-8-5-17-2-1-9-25-17)19-13-22(11-16(19)12-24-14-19)10-15-3-6-20-7-4-15;2*3-2(4,5)1(6)7/h1-4,6-7,9,16H,5,8,10-14H2,(H,21,23);2*(H,6,7)/t16-,19-;;/m1../s1.

What are the key properties of (3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).