2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate

C28H29F4N3O6 — CID 161438048

About 2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate

2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate (PubChem CID 161438048) has the molecular formula C28H29F4N3O6 and a molecular weight of 579.55 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate
• PubChem CID: 161438048
• Molecular Formula: C28H29F4N3O6
• Molecular Weight: 579.55 g/mol
• Exact Mass: 579.20
• IUPAC Name: 2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate
• SMILES: O=C(CC1CCN(c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)CC1)OCC(F)(F)F
• InChI: InChI=1S/C28H29F4N3O6/c29-18-10-19-20(11-23(33-19)41-22-13-39-26-21(36)12-38-27(22)26)34-25(18)16-1-3-17(4-2-16)35-7-5-15(6-8-35)9-24(37)40-14-28(30,31)32/h1-4,10-11,15,21-22,26-27,33,36H,5-9,12-14H2/t21-,22-,26-,27-/m1/s1
• InChIKey: YMOGLWXNQRDPJV-IKAXQFJBSA-N
• XLogP: 3.99
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.55
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate?

The IUPAC name of 2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate (CID 161438048) is 2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate.

What is the SMILES notation for 2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate?

The canonical SMILES for 2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate is O=C(CC1CCN(c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)CC1)OCC(F)(F)F.

What is the InChIKey of 2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate?

The InChIKey is YMOGLWXNQRDPJV-IKAXQFJBSA-N. The full InChI is InChI=1S/C28H29F4N3O6/c29-18-10-19-20(11-23(33-19)41-22-13-39-26-21(36)12-38-27(22)26)34-25(18)16-1-3-17(4-2-16)35-7-5-15(6-8-35)9-24(37)40-14-28(30,31)32/h1-4,10-11,15,21-22,26-27,33,36H,5-9,12-14H2/t21-,22-,26-,27-/m1/s1.

What are the key properties of 2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate?

2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate has a molecular weight of 579.55 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 161438048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).