N-[[(3aR,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H23F6N3O6S — CID 155829976

About N-[[(3aR,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[[(3aR,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829976) has the molecular formula C22H23F6N3O6S and a molecular weight of 571.50 g/mol. Its IUPAC name is N-[[(3aR,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[(3aR,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155829976
• Molecular Formula: C22H23F6N3O6S
• Molecular Weight: 571.50 g/mol
• Exact Mass: 571.12
• IUPAC Name: N-[[(3aR,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NC[C@]12COC[C@H]1CN(Cc1cccs1)C2)c1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21N3O2S.2C2HF3O2/c22-17(14-3-1-5-19-7-14)20-11-18-12-21(8-15(18)10-23-13-18)9-16-4-2-6-24-16;2*3-2(4,5)1(6)7/h1-7,15H,8-13H2,(H,20,22);2*(H,6,7)/t15-,18+;;/m1../s1
• InChIKey: JOXCOJRHYYRNJS-RZCPSWOESA-N
• XLogP: 3.29
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.50
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[(3aR,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155829976) is N-[[(3aR,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-[[(3aR,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NC[C@]12COC[C@H]1CN(Cc1cccs1)C2)c1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is JOXCOJRHYYRNJS-RZCPSWOESA-N. The full InChI is InChI=1S/C18H21N3O2S.2C2HF3O2/c22-17(14-3-1-5-19-7-14)20-11-18-12-21(8-15(18)10-23-13-18)9-16-4-2-6-24-16;2*3-2(4,5)1(6)7/h1-7,15H,8-13H2,(H,20,22);2*(H,6,7)/t15-,18+;;/m1../s1.

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

N-[[(3aR,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aR,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).