(3R,3aR,6R,6aR)-6-[[6-chloro-5-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]-2-methoxy-3-pyridinyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C27H26ClFN4O6S — CID 158359304

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]-2-methoxy-3-pyridinyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]-2-methoxy-3-pyridinyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 158359304) has the molecular formula C27H26ClFN4O6S and a molecular weight of 589.05 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]-2-methoxy-3-pyridinyl]-3H-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,3aR,6R,6aR)-6-[[6-chloro-5-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]-2-methoxy-3-pyridinyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 158359304
• Molecular Formula: C27H26ClFN4O6S
• Molecular Weight: 589.05 g/mol
• Exact Mass: 588.12
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]-2-methoxy-3-pyridinyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: COc1nc(-c2ccc(N=S(C)(C)=O)cc2F)ccc1-c1nc2c(cc1Cl)N=C(O[C@@H]1CO[C@H]3[C@@H]1OC[C@H]3O)C2
• InChI: InChI=1S/C27H26ClFN4O6S/c1-36-27-15(6-7-18(32-27)14-5-4-13(8-17(14)29)33-40(2,3)35)24-16(28)9-19-20(31-24)10-23(30-19)39-22-12-38-25-21(34)11-37-26(22)25/h4-9,21-22,25-26,34H,10-12H2,1-3H3/t21-,22-,25-,26-/m1/s1
• InChIKey: GTGSAVYOUOTRST-SAZLYLDSSA-N
• XLogP: 4.10
• TPSA: 124.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.05
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]-2-methoxy-3-pyridinyl]-3H-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,3aR,6R,6aR)-6-[[6-chloro-5-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]-2-methoxy-3-pyridinyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 158359304) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]-2-methoxy-3-pyridinyl]-3H-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,3aR,6R,6aR)-6-[[6-chloro-5-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]-2-methoxy-3-pyridinyl]-3H-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,3aR,6R,6aR)-6-[[6-chloro-5-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]-2-methoxy-3-pyridinyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is COc1nc(-c2ccc(N=S(C)(C)=O)cc2F)ccc1-c1nc2c(cc1Cl)N=C(O[C@@H]1CO[C@H]3[C@@H]1OC[C@H]3O)C2.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]-2-methoxy-3-pyridinyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is GTGSAVYOUOTRST-SAZLYLDSSA-N. The full InChI is InChI=1S/C27H26ClFN4O6S/c1-36-27-15(6-7-18(32-27)14-5-4-13(8-17(14)29)33-40(2,3)35)24-16(28)9-19-20(31-24)10-23(30-19)39-22-12-38-25-21(34)11-37-26(22)25/h4-9,21-22,25-26,34H,10-12H2,1-3H3/t21-,22-,25-,26-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]-2-methoxy-3-pyridinyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]-2-methoxy-3-pyridinyl]-3H-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 589.05 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]-2-methoxy-3-pyridinyl]-3H-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 158359304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).