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

C25H26F5N3O5 — CID 155865310

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

(3aR,5S,7aR)-1-[2-(2,3-difluorophenyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155865310) has the molecular formula C25H26F5N3O5 and a molecular weight of 543.49 g/mol. Its IUPAC name is (3aR,5S,7aR)-1-[2-(2,3-difluorophenyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aR,5S,7aR)-1-[2-(2,3-difluorophenyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155865310
• Molecular Formula: C25H26F5N3O5
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.18
• IUPAC Name: (3aR,5S,7aR)-1-[2-(2,3-difluorophenyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(Cc1ccccn1)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)Cc2cccc(F)c2F)O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H25F2N3O3.C2HF3O2/c1-27(14-16-6-2-3-11-26-16)23(30)20-9-8-18-19(31-20)10-12-28(18)21(29)13-15-5-4-7-17(24)22(15)25;3-2(4,5)1(6)7/h2-7,11,18-20H,8-10,12-14H2,1H3;(H,6,7)/t18-,19-,20+;/m1./s1
• InChIKey: YPZZNRDAFRZBAF-OACSPZGTSA-N
• XLogP: 3.34
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3aR,5S,7aR)-1-[2-(2,3-difluorophenyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155865310) is (3aR,5S,7aR)-1-[2-(2,3-difluorophenyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (3aR,5S,7aR)-1-[2-(2,3-difluorophenyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(Cc1ccccn1)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)Cc2cccc(F)c2F)O1.O=C(O)C(F)(F)F.

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

The InChIKey is YPZZNRDAFRZBAF-OACSPZGTSA-N. The full InChI is InChI=1S/C23H25F2N3O3.C2HF3O2/c1-27(14-16-6-2-3-11-26-16)23(30)20-9-8-18-19(31-20)10-12-28(18)21(29)13-15-5-4-7-17(24)22(15)25;3-2(4,5)1(6)7/h2-7,11,18-20H,8-10,12-14H2,1H3;(H,6,7)/t18-,19-,20+;/m1./s1.

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

(3aR,5S,7aR)-1-[2-(2,3-difluorophenyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 543.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5S,7aR)-1-[2-(2,3-difluorophenyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).