[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C22H23F6N5O6 — CID 155839751

About [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839751) has the molecular formula C22H23F6N5O6 and a molecular weight of 567.44 g/mol. Its IUPAC name is [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155839751
• Molecular Formula: C22H23F6N5O6
• Molecular Weight: 567.44 g/mol
• Exact Mass: 567.16
• IUPAC Name: [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CC[C@@H]2[C@@H](CO[C@@H]2CNc2ncccn2)C1
• InChI: InChI=1S/C18H21N5O2.2C2HF3O2/c24-17(13-2-7-19-8-3-13)23-9-4-15-14(11-23)12-25-16(15)10-22-18-20-5-1-6-21-18;2*3-2(4,5)1(6)7/h1-3,5-8,14-16H,4,9-12H2,(H,20,21,22);2*(H,6,7)/t14-,15-,16-;;/m1../s1
• InChIKey: OPRPEMUCTBAQQI-AMWPHEBASA-N
• XLogP: 2.73
• TPSA: 154.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.44
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155839751) is [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CC[C@@H]2[C@@H](CO[C@@H]2CNc2ncccn2)C1.

What is the InChIKey of [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OPRPEMUCTBAQQI-AMWPHEBASA-N. The full InChI is InChI=1S/C18H21N5O2.2C2HF3O2/c24-17(13-2-7-19-8-3-13)23-9-4-15-14(11-23)12-25-16(15)10-22-18-20-5-1-6-21-18;2*3-2(4,5)1(6)7/h1-3,5-8,14-16H,4,9-12H2,(H,20,21,22);2*(H,6,7)/t14-,15-,16-;;/m1../s1.

What are the key properties of [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).