(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C26H26ClN5O5S — CID 118863957

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCNS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C26H26ClN5O5S/c1-28-38(2,34)32-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22-18(27)11-19-25(30-22)31-26(29-19)37-21-13-36-23-20(33)12-35-24(21)23/h3-11,20-21,23-24,33H,12-13H2,1-2H3,(H,28,32,34)(H,29,30,31)/t20-,21-,23-,24-,38?/m1/s1
InChIKeyGBABZZGCPXJIAQ-JAILNELLSA-N
MW556.04 g/mol
LogP3.71
Rot. Bonds6

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-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-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118863957) has the molecular formula C26H26ClN5O5S and a molecular weight of 556.04 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-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-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118863957
Molecular FormulaC26H26ClN5O5S
Molecular Weight556.04 g/mol
Exact Mass555.13
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCNS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C26H26ClN5O5S/c1-28-38(2,34)32-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22-18(27)11-19-25(30-22)31-26(29-19)37-21-13-36-23-20(33)12-35-24(21)23/h3-11,20-21,23-24,33H,12-13H2,1-2H3,(H,28,32,34)(H,29,30,31)/t20-,21-,23-,24-,38?/m1/s1
InChIKeyGBABZZGCPXJIAQ-JAILNELLSA-N
XLogP3.71
TPSA130.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.04
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-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-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118863957) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-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-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-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-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CNS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is GBABZZGCPXJIAQ-JAILNELLSA-N. The full InChI is InChI=1S/C26H26ClN5O5S/c1-28-38(2,34)32-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22-18(27)11-19-25(30-22)31-26(29-19)37-21-13-36-23-20(33)12-35-24(21)23/h3-11,20-21,23-24,33H,12-13H2,1-2H3,(H,28,32,34)(H,29,30,31)/t20-,21-,23-,24-,38?/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-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-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 556.04 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 118863957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).