(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H22F7N5O6 — CID 127023054

About (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023054) has the molecular formula C22H22F7N5O6 and a molecular weight of 585.43 g/mol. Its IUPAC name is (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023054
• Molecular Formula: C22H22F7N5O6
• Molecular Weight: 585.43 g/mol
• Exact Mass: 585.15
• IUPAC Name: (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NCc1cccnc1)[C@@H]1C[C@@H]2CCN(c3ncc(F)cn3)C[C@@H]2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H20FN5O2.2C2HF3O2/c19-14-9-22-18(23-10-14)24-5-3-13-6-15(26-16(13)11-24)17(25)21-8-12-2-1-4-20-7-12;2*3-2(4,5)1(6)7/h1-2,4,7,9-10,13,15-16H,3,5-6,8,11H2,(H,21,25);2*(H,6,7)/t13-,15-,16-;;/m0../s1
• InChIKey: UKLSIXZVHLREBJ-BWFNINCJSA-N
• XLogP: 2.58
• TPSA: 154.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.43
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 127023054) is (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCc1cccnc1)[C@@H]1C[C@@H]2CCN(c3ncc(F)cn3)C[C@@H]2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UKLSIXZVHLREBJ-BWFNINCJSA-N. The full InChI is InChI=1S/C18H20FN5O2.2C2HF3O2/c19-14-9-22-18(23-10-14)24-5-3-13-6-15(26-16(13)11-24)17(25)21-8-12-2-1-4-20-7-12;2*3-2(4,5)1(6)7/h1-2,4,7,9-10,13,15-16H,3,5-6,8,11H2,(H,21,25);2*(H,6,7)/t13-,15-,16-;;/m0../s1.

What are the key properties of (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.43 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).