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

C28H24ClN5O4 — CID 90067315

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(imidazol-1-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccc(Cn5ccnc5)cc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C28H24ClN5O4/c29-20-11-21-27(33-28(31-21)38-23-14-37-25-22(35)13-36-26(23)25)32-24(20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)12-34-10-9-30-15-34/h1-11,15,22-23,25-26,35H,12-14H2,(H,31,32,33)/t22-,23-,25-,26-/m1/s1
InChIKeyDJLOMMUNVLMNLN-OQUNMALSSA-N
MW529.98 g/mol
LogP4.10
Rot. Bonds6

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(imidazol-1-ylmethyl)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-(imidazol-1-ylmethyl)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 90067315) has the molecular formula C28H24ClN5O4 and a molecular weight of 529.98 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(imidazol-1-ylmethyl)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-(imidazol-1-ylmethyl)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 CID90067315
Molecular FormulaC28H24ClN5O4
Molecular Weight529.98 g/mol
Exact Mass529.15
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(imidazol-1-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccc(Cn5ccnc5)cc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C28H24ClN5O4/c29-20-11-21-27(33-28(31-21)38-23-14-37-25-22(35)13-36-26(23)25)32-24(20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)12-34-10-9-30-15-34/h1-11,15,22-23,25-26,35H,12-14H2,(H,31,32,33)/t22-,23-,25-,26-/m1/s1
InChIKeyDJLOMMUNVLMNLN-OQUNMALSSA-N
XLogP4.10
TPSA107.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.98
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(imidazol-1-ylmethyl)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-(imidazol-1-ylmethyl)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-(imidazol-1-ylmethyl)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 90067315) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(imidazol-1-ylmethyl)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-(imidazol-1-ylmethyl)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-(imidazol-1-ylmethyl)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 O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccc(Cn5ccnc5)cc4)cc3)c(Cl)cc2[nH]1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(imidazol-1-ylmethyl)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 DJLOMMUNVLMNLN-OQUNMALSSA-N. The full InChI is InChI=1S/C28H24ClN5O4/c29-20-11-21-27(33-28(31-21)38-23-14-37-25-22(35)13-36-26(23)25)32-24(20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)12-34-10-9-30-15-34/h1-11,15,22-23,25-26,35H,12-14H2,(H,31,32,33)/t22-,23-,25-,26-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(imidazol-1-ylmethyl)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-(imidazol-1-ylmethyl)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 529.98 g/mol, XLogP of 4.10, 6 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-(imidazol-1-ylmethyl)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 90067315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).