(3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C19H17ClF2N4O3S — CID 145072508

IUPAC(3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@@H]2C(Sc3nc4nc(NCc5c(F)cccc5F)c(Cl)cc4[nH]3)COC21
InChIInChI=1S/C19H17ClF2N4O3S/c20-9-4-12-18(25-17(9)23-5-8-10(21)2-1-3-11(8)22)26-19(24-12)30-14-7-29-15-13(27)6-28-16(14)15/h1-4,13-16,27H,5-7H2,(H2,23,24,25,26)/t13-,14?,15?,16-/m1/s1
InChIKeySOSLQMKYMJXRHL-PRLABOORSA-N
MW454.89 g/mol
LogP3.12
Rot. Bonds5

About (3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 145072508) has the molecular formula C19H17ClF2N4O3S and a molecular weight of 454.89 g/mol. Its IUPAC name is (3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID145072508
Molecular FormulaC19H17ClF2N4O3S
Molecular Weight454.89 g/mol
Exact Mass454.07
IUPAC Name(3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@@H]2C(Sc3nc4nc(NCc5c(F)cccc5F)c(Cl)cc4[nH]3)COC21
InChIInChI=1S/C19H17ClF2N4O3S/c20-9-4-12-18(25-17(9)23-5-8-10(21)2-1-3-11(8)22)26-19(24-12)30-14-7-29-15-13(27)6-28-16(14)15/h1-4,13-16,27H,5-7H2,(H2,23,24,25,26)/t13-,14?,15?,16-/m1/s1
InChIKeySOSLQMKYMJXRHL-PRLABOORSA-N
XLogP3.12
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3-fluorophenyl]methanesulfonamide
CID 134149412
(3S,3aS,6S,6aS)-6-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-lambda6-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 134152270
(3R,3aR,6R6aR)-6-((6-chloro-5-(4-(piperidin-4-ylethynyl)phenyl)-1H-imidazo[4,5-b]pyridin-2-yl)oxy)hexahydrofuro[3,2-b]furan-3-ol
CID 86684750
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(diethylamino)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 118424631
N'-{4-[4-(2-{[(3R,3aR,6R,6aR)-6-Hydroxy-hexahydrofuro[3,2-b]furan-3-yl]oxy}-6-chloro-3H-imidazo[4,5-b]pyridin-5-yl)phenyl]phenyl}-N,N-dimethyl-methanesulfonimidamide
CID 118863940
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[(dimethylamino-methyl-oxo-lambda6-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 118863955
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-lambda6-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
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[[ethyl(methyl)amino]-methyl-oxo-lambda6-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 118863960
[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-oxo-1,2-thiazolidin-1-ylidene]cyanamide
CID 118863961
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-lambda6-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 118863963
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)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 118863964
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[(methyl-oxo-pyrrolidin-1-yl-lambda6-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

Frequently Asked Questions

What is the IUPAC name of (3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 145072508) is (3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O[C@@H]1CO[C@@H]2C(Sc3nc4nc(NCc5c(F)cccc5F)c(Cl)cc4[nH]3)COC21.
What is the InChIKey of (3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is SOSLQMKYMJXRHL-PRLABOORSA-N. The full InChI is InChI=1S/C19H17ClF2N4O3S/c20-9-4-12-18(25-17(9)23-5-8-10(21)2-1-3-11(8)22)26-19(24-12)30-14-7-29-15-13(27)6-28-16(14)15/h1-4,13-16,27H,5-7H2,(H2,23,24,25,26)/t13-,14?,15?,16-/m1/s1.
What are the key properties of (3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 454.89 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 145072508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).