1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol

C24H27ClN4O5 — CID 138509040

IUPAC1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol
SMILESOC1CCCN(c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6C5OC[C@H]6O)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C24H27ClN4O5/c25-16-10-17-23(28-24(26-17)34-19-12-33-21-18(31)11-32-22(19)21)27-20(16)13-3-5-14(6-4-13)29-8-1-2-15(30)7-9-29/h3-6,10,15,18-19,21-22,30-31H,1-2,7-9,11-12H2,(H,26,27,28)/t15?,18-,19-,21-,22?/m1/s1
InChIKeyHSYQYCYQBVMSRJ-GYIMCSHYSA-N
MW486.96 g/mol
LogP2.54
Rot. Bonds4

About 1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol

1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol (PubChem CID 138509040) has the molecular formula C24H27ClN4O5 and a molecular weight of 486.96 g/mol. Its IUPAC name is 1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol.

Molecular Properties

Compound Name1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol
PubChem CID138509040
Molecular FormulaC24H27ClN4O5
Molecular Weight486.96 g/mol
Exact Mass486.17
IUPAC Name1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol
SMILESOC1CCCN(c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6C5OC[C@H]6O)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C24H27ClN4O5/c25-16-10-17-23(28-24(26-17)34-19-12-33-21-18(31)11-32-22(19)21)27-20(16)13-3-5-14(6-4-13)29-8-1-2-15(30)7-9-29/h3-6,10,15,18-19,21-22,30-31H,1-2,7-9,11-12H2,(H,26,27,28)/t15?,18-,19-,21-,22?/m1/s1
InChIKeyHSYQYCYQBVMSRJ-GYIMCSHYSA-N
XLogP2.54
TPSA112.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol with MolForge

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Related Compounds

(3aR,6aR)-6-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144618751
(3S)-1-[4-[2-[[(3R,3aR,6R)-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]pyrrolidin-3-ol
CID 138508979
(3R,3aR,6R,6aR)-6-[[5-[4-(4-aminopiperidin-1-yl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176679039
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-methylpyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118424665
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-cyclopropyloxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118424719
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-chlorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90067556
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-cyclopropylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90067443
1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol
CID 144579748
3-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-one
CID 123853919
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118424674
(3R,3aS,6S,6aS)-6-[[6-chloro-5-[4-[4-(2-hydroxypropan-2-yl)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 118424609
6-[[6-chloro-5-[4-[4-(2-hydroxypropan-2-yl)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 123765691

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol?
The IUPAC name of 1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol (CID 138509040) is 1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol.
What is the SMILES notation for 1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol?
The canonical SMILES for 1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol is OC1CCCN(c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6C5OC[C@H]6O)[nH]c4cc3Cl)cc2)CC1.
What is the InChIKey of 1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol?
The InChIKey is HSYQYCYQBVMSRJ-GYIMCSHYSA-N. The full InChI is InChI=1S/C24H27ClN4O5/c25-16-10-17-23(28-24(26-17)34-19-12-33-21-18(31)11-32-22(19)21)27-20(16)13-3-5-14(6-4-13)29-8-1-2-15(30)7-9-29/h3-6,10,15,18-19,21-22,30-31H,1-2,7-9,11-12H2,(H,26,27,28)/t15?,18-,19-,21-,22?/m1/s1.
What are the key properties of 1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol?
1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol has a molecular weight of 486.96 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol is sourced from PubChem (CID 138509040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).