(3R,6R,6aR)-6-[6-fluoro-1-iodophosphanyl-5-[4-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C30H30FIN3O5P — CID 145357729

About (3R,6R,6aR)-6-[6-fluoro-1-iodophosphanyl-5-[4-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,6R,6aR)-6-[6-fluoro-1-iodophosphanyl-5-[4-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 145357729) has the molecular formula C30H30FIN3O5P and a molecular weight of 689.46 g/mol. Its IUPAC name is (3R,6R,6aR)-6-[6-fluoro-1-iodophosphanyl-5-[4-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

• Compound Name: (3R,6R,6aR)-6-[6-fluoro-1-iodophosphanyl-5-[4-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 145357729
• Molecular Formula: C30H30FIN3O5P
• Molecular Weight: 689.46 g/mol
• Exact Mass: 689.10
• IUPAC Name: (3R,6R,6aR)-6-[6-fluoro-1-iodophosphanyl-5-[4-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: CN1CCC(Oc2ccc(-c3ccc(-c4nc5cc(O[C@@H]6COC7[C@H](O)CO[C@@H]76)n(PI)c5cc4F)cc3)cc2)C1
• InChI: InChI=1S/C30H30FIN3O5P/c1-34-11-10-21(14-34)39-20-8-6-18(7-9-20)17-2-4-19(5-3-17)28-22(31)12-24-23(33-28)13-27(35(24)41-32)40-26-16-38-29-25(36)15-37-30(26)29/h2-9,12-13,21,25-26,29-30,36,41H,10-11,14-16H2,1H3/t21?,25-,26-,29?,30-/m1/s1
• InChIKey: GNUKFNCMOAUCIG-ZLDGKCCRSA-N
• XLogP: 5.29
• TPSA: 78.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.46
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6R,6aR)-6-[6-fluoro-1-iodophosphanyl-5-[4-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The IUPAC name of (3R,6R,6aR)-6-[6-fluoro-1-iodophosphanyl-5-[4-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 145357729) is (3R,6R,6aR)-6-[6-fluoro-1-iodophosphanyl-5-[4-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

What is the SMILES notation for (3R,6R,6aR)-6-[6-fluoro-1-iodophosphanyl-5-[4-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The canonical SMILES for (3R,6R,6aR)-6-[6-fluoro-1-iodophosphanyl-5-[4-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CN1CCC(Oc2ccc(-c3ccc(-c4nc5cc(O[C@@H]6COC7[C@H](O)CO[C@@H]76)n(PI)c5cc4F)cc3)cc2)C1.

What is the InChIKey of (3R,6R,6aR)-6-[6-fluoro-1-iodophosphanyl-5-[4-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is GNUKFNCMOAUCIG-ZLDGKCCRSA-N. The full InChI is InChI=1S/C30H30FIN3O5P/c1-34-11-10-21(14-34)39-20-8-6-18(7-9-20)17-2-4-19(5-3-17)28-22(31)12-24-23(33-28)13-27(35(24)41-32)40-26-16-38-29-25(36)15-37-30(26)29/h2-9,12-13,21,25-26,29-30,36,41H,10-11,14-16H2,1H3/t21?,25-,26-,29?,30-/m1/s1.

What are the key properties of (3R,6R,6aR)-6-[6-fluoro-1-iodophosphanyl-5-[4-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,6R,6aR)-6-[6-fluoro-1-iodophosphanyl-5-[4-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 689.46 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,6aR)-6-[6-fluoro-1-iodophosphanyl-5-[4-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 145357729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).