1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone

C27H24F5N3O6 — CID 118908934

About 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone

1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (PubChem CID 118908934) has the molecular formula C27H24F5N3O6 and a molecular weight of 581.49 g/mol. Its IUPAC name is 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
• PubChem CID: 118908934
• Molecular Formula: C27H24F5N3O6
• Molecular Weight: 581.49 g/mol
• Exact Mass: 581.16
• IUPAC Name: 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
• SMILES: O=C(CO)N1CC=C(c2cc(F)c(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3C(F)(F)F)c(F)c2)CC1
• InChI: InChI=1S/C27H24F5N3O6/c28-15-5-13(12-1-3-35(4-2-12)22(38)9-36)6-16(29)23(15)24-14(27(30,31)32)7-17-18(34-24)8-21(33-17)41-20-11-40-25-19(37)10-39-26(20)25/h1,5-8,19-20,25-26,33,36-37H,2-4,9-11H2/t19-,20-,25-,26-/m1/s1
• InChIKey: PKQPNJLSLQLWFG-DOOQXGAZSA-N
• XLogP: 3.04
• TPSA: 117.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (CID 118908934) is 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is O=C(CO)N1CC=C(c2cc(F)c(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3C(F)(F)F)c(F)c2)CC1.

What is the InChIKey of 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

The InChIKey is PKQPNJLSLQLWFG-DOOQXGAZSA-N. The full InChI is InChI=1S/C27H24F5N3O6/c28-15-5-13(12-1-3-35(4-2-12)22(38)9-36)6-16(29)23(15)24-14(27(30,31)32)7-17-18(34-24)8-21(33-17)41-20-11-40-25-19(37)10-39-26(20)25/h1,5-8,19-20,25-26,33,36-37H,2-4,9-11H2/t19-,20-,25-,26-/m1/s1.

What are the key properties of 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone has a molecular weight of 581.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 118908934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).