(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4,5-difluoro-2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C24H18ClF2N3O5 — CID 136625852

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4,5-difluoro-2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESOc1cc(F)c(F)cc1-c1ccc(-c2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cc1
InChIInChI=1S/C24H18ClF2N3O5/c25-13-6-16-23(30-24(28-16)35-19-9-34-21-18(32)8-33-22(19)21)29-20(13)11-3-1-10(2-4-11)12-5-14(26)15(27)7-17(12)31/h1-7,18-19,21-22,31-32H,8-9H2,(H,28,29,30)/t18-,19-,21-,22-/m1/s1
InChIKeyHAEGEHKCOVGZTL-UGESXGAOSA-N
MW501.87 g/mol
LogP3.84
Rot. Bonds4

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4,5-difluoro-2-hydroxyphenyl)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-(4,5-difluoro-2-hydroxyphenyl)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 136625852) has the molecular formula C24H18ClF2N3O5 and a molecular weight of 501.87 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4,5-difluoro-2-hydroxyphenyl)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-(4,5-difluoro-2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID136625852
Molecular FormulaC24H18ClF2N3O5
Molecular Weight501.87 g/mol
Exact Mass501.09
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4,5-difluoro-2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESOc1cc(F)c(F)cc1-c1ccc(-c2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cc1
InChIInChI=1S/C24H18ClF2N3O5/c25-13-6-16-23(30-24(28-16)35-19-9-34-21-18(32)8-33-22(19)21)29-20(13)11-3-1-10(2-4-11)12-5-14(26)15(27)7-17(12)31/h1-7,18-19,21-22,31-32H,8-9H2,(H,28,29,30)/t18-,19-,21-,22-/m1/s1
InChIKeyHAEGEHKCOVGZTL-UGESXGAOSA-N
XLogP3.84
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.87
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4,5-difluoro-2-hydroxyphenyl)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-(4,5-difluoro-2-hydroxyphenyl)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-(4,5-difluoro-2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 136625852) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4,5-difluoro-2-hydroxyphenyl)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-(4,5-difluoro-2-hydroxyphenyl)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-(4,5-difluoro-2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is Oc1cc(F)c(F)cc1-c1ccc(-c2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cc1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4,5-difluoro-2-hydroxyphenyl)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 HAEGEHKCOVGZTL-UGESXGAOSA-N. The full InChI is InChI=1S/C24H18ClF2N3O5/c25-13-6-16-23(30-24(28-16)35-19-9-34-21-18(32)8-33-22(19)21)29-20(13)11-3-1-10(2-4-11)12-5-14(26)15(27)7-17(12)31/h1-7,18-19,21-22,31-32H,8-9H2,(H,28,29,30)/t18-,19-,21-,22-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4,5-difluoro-2-hydroxyphenyl)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-(4,5-difluoro-2-hydroxyphenyl)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 501.87 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4,5-difluoro-2-hydroxyphenyl)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 136625852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).