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

C30H32ClN5O5S — CID 118864047

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCS(=O)(=NCc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1)N1CCCC1
InChIInChI=1S/C30H32ClN5O5S/c1-42(38,36-12-2-3-13-36)32-15-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26-22(31)14-23-29(34-26)35-30(33-23)41-25-17-40-27-24(37)16-39-28(25)27/h4-11,14,24-25,27-28,37H,2-3,12-13,15-17H2,1H3,(H,33,34,35)/t24-,25-,27-,28-,42?/m1/s1
InChIKeyKUKIGGNEXNHKDS-CXWRMSPISA-N
MW610.14 g/mol
LogP4.46
Rot. Bonds7

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]methyl]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-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]methyl]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 118864047) has the molecular formula C30H32ClN5O5S and a molecular weight of 610.14 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]methyl]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-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]methyl]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 CID118864047
Molecular FormulaC30H32ClN5O5S
Molecular Weight610.14 g/mol
Exact Mass609.18
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCS(=O)(=NCc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1)N1CCCC1
InChIInChI=1S/C30H32ClN5O5S/c1-42(38,36-12-2-3-13-36)32-15-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26-22(31)14-23-29(34-26)35-30(33-23)41-25-17-40-27-24(37)16-39-28(25)27/h4-11,14,24-25,27-28,37H,2-3,12-13,15-17H2,1H3,(H,33,34,35)/t24-,25-,27-,28-,42?/m1/s1
InChIKeyKUKIGGNEXNHKDS-CXWRMSPISA-N
XLogP4.46
TPSA122.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.14
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]methyl]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-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]methyl]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-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]methyl]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 118864047) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]methyl]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-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]methyl]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-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]methyl]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 CS(=O)(=NCc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1)N1CCCC1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]methyl]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 KUKIGGNEXNHKDS-CXWRMSPISA-N. The full InChI is InChI=1S/C30H32ClN5O5S/c1-42(38,36-12-2-3-13-36)32-15-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26-22(31)14-23-29(34-26)35-30(33-23)41-25-17-40-27-24(37)16-39-28(25)27/h4-11,14,24-25,27-28,37H,2-3,12-13,15-17H2,1H3,(H,33,34,35)/t24-,25-,27-,28-,42?/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]methyl]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-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]methyl]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 610.14 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 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-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]methyl]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 118864047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).