(3R,3aS,6aS)-N-(1-methylpiperidin-4-yl)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C21H27F6N5O6 — CID 155831506

About (3R,3aS,6aS)-N-(1-methylpiperidin-4-yl)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3R,3aS,6aS)-N-(1-methylpiperidin-4-yl)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831506) has the molecular formula C21H27F6N5O6 and a molecular weight of 559.46 g/mol. Its IUPAC name is (3R,3aS,6aS)-N-(1-methylpiperidin-4-yl)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3R,3aS,6aS)-N-(1-methylpiperidin-4-yl)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155831506
• Molecular Formula: C21H27F6N5O6
• Molecular Weight: 559.46 g/mol
• Exact Mass: 559.19
• IUPAC Name: (3R,3aS,6aS)-N-(1-methylpiperidin-4-yl)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCC(NC(=O)[C@H]2CO[C@@H]3CN(c4ccncn4)C[C@H]23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N5O2.2C2HF3O2/c1-21-6-3-12(4-7-21)20-17(23)14-10-24-15-9-22(8-13(14)15)16-2-5-18-11-19-16;2*3-2(4,5)1(6)7/h2,5,11-15H,3-4,6-10H2,1H3,(H,20,23);2*(H,6,7)/t13-,14+,15-;;/m1../s1
• InChIKey: BWEODCJNOZEZFI-ISUJJMBGSA-N
• XLogP: 1.40
• TPSA: 145.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.46
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-N-(1-methylpiperidin-4-yl)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3R,3aS,6aS)-N-(1-methylpiperidin-4-yl)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155831506) is (3R,3aS,6aS)-N-(1-methylpiperidin-4-yl)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3R,3aS,6aS)-N-(1-methylpiperidin-4-yl)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3R,3aS,6aS)-N-(1-methylpiperidin-4-yl)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN1CCC(NC(=O)[C@H]2CO[C@@H]3CN(c4ccncn4)C[C@H]23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3R,3aS,6aS)-N-(1-methylpiperidin-4-yl)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BWEODCJNOZEZFI-ISUJJMBGSA-N. The full InChI is InChI=1S/C17H25N5O2.2C2HF3O2/c1-21-6-3-12(4-7-21)20-17(23)14-10-24-15-9-22(8-13(14)15)16-2-5-18-11-19-16;2*3-2(4,5)1(6)7/h2,5,11-15H,3-4,6-10H2,1H3,(H,20,23);2*(H,6,7)/t13-,14+,15-;;/m1../s1.

What are the key properties of (3R,3aS,6aS)-N-(1-methylpiperidin-4-yl)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(3R,3aS,6aS)-N-(1-methylpiperidin-4-yl)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.46 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aS)-N-(1-methylpiperidin-4-yl)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).