3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)

C20H26F6N4O6 — CID 155833018

About 3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)

3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833018) has the molecular formula C20H26F6N4O6 and a molecular weight of 532.44 g/mol. Its IUPAC name is 3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155833018
• Molecular Formula: C20H26F6N4O6
• Molecular Weight: 532.44 g/mol
• Exact Mass: 532.18
• IUPAC Name: 3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)C(=O)N[C@@H]1CN(Cc2cccnc2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H24N4O2.2C2HF3O2/c1-19(2)16(21)18-13-11-20(10-12-5-3-7-17-9-12)14-6-4-8-22-15(13)14;2*3-2(4,5)1(6)7/h3,5,7,9,13-15H,4,6,8,10-11H2,1-2H3,(H,18,21);2*(H,6,7)/t13-,14-,15-;;/m1../s1
• InChIKey: KIFIXVSUEMXEPK-CRCLDWEMSA-N
• XLogP: 2.35
• TPSA: 132.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid) (CID 155833018) is 3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)N[C@@H]1CN(Cc2cccnc2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KIFIXVSUEMXEPK-CRCLDWEMSA-N. The full InChI is InChI=1S/C16H24N4O2.2C2HF3O2/c1-19(2)16(21)18-13-11-20(10-12-5-3-7-17-9-12)14-6-4-8-22-15(13)14;2*3-2(4,5)1(6)7/h3,5,7,9,13-15H,4,6,8,10-11H2,1-2H3,(H,18,21);2*(H,6,7)/t13-,14-,15-;;/m1../s1.

What are the key properties of 3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)?

3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.44 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).