[(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol

C22H21Cl2F2N3O4 — CID 118908645

IUPAC[(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
SMILESOC[C@@H]1C[C@H](Oc2[nH]c3cc(Cl)c(-c4c(F)cc(N5CCOCC5)cc4F)nc3c2Cl)CO1
InChIInChI=1S/C22H21Cl2F2N3O4/c23-14-8-17-21(19(24)22(27-17)33-13-7-12(9-30)32-10-13)28-20(14)18-15(25)5-11(6-16(18)26)29-1-3-31-4-2-29/h5-6,8,12-13,27,30H,1-4,7,9-10H2/t12-,13-/m0/s1
InChIKeySYLSEFBEFKKBTB-STQMWFEESA-N
MW500.33 g/mol
LogP4.18
Rot. Bonds5

About [(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol

[(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol (PubChem CID 118908645) has the molecular formula C22H21Cl2F2N3O4 and a molecular weight of 500.33 g/mol. Its IUPAC name is [(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
PubChem CID118908645
Molecular FormulaC22H21Cl2F2N3O4
Molecular Weight500.33 g/mol
Exact Mass499.09
IUPAC Name[(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
SMILESOC[C@@H]1C[C@H](Oc2[nH]c3cc(Cl)c(-c4c(F)cc(N5CCOCC5)cc4F)nc3c2Cl)CO1
InChIInChI=1S/C22H21Cl2F2N3O4/c23-14-8-17-21(19(24)22(27-17)33-13-7-12(9-30)32-10-13)28-20(14)18-15(25)5-11(6-16(18)26)29-1-3-31-4-2-29/h5-6,8,12-13,27,30H,1-4,7,9-10H2/t12-,13-/m0/s1
InChIKeySYLSEFBEFKKBTB-STQMWFEESA-N
XLogP4.18
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.33
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol with MolForge

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Related Compounds

(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90435211
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 118243482
AMPK activator 7
CID 118243528
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908943
(3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-(2-hydroxyethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 78318704
(3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 78318706
(3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 78318771
(3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90435170
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 118243488
(3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118243490
(3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118243495
(3R,3aR,6R,6aR)-6-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118243496

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol?
The IUPAC name of [(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol (CID 118908645) is [(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol?
The canonical SMILES for [(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol is OC[C@@H]1C[C@H](Oc2[nH]c3cc(Cl)c(-c4c(F)cc(N5CCOCC5)cc4F)nc3c2Cl)CO1.
What is the InChIKey of [(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol?
The InChIKey is SYLSEFBEFKKBTB-STQMWFEESA-N. The full InChI is InChI=1S/C22H21Cl2F2N3O4/c23-14-8-17-21(19(24)22(27-17)33-13-7-12(9-30)32-10-13)28-20(14)18-15(25)5-11(6-16(18)26)29-1-3-31-4-2-29/h5-6,8,12-13,27,30H,1-4,7,9-10H2/t12-,13-/m0/s1.
What are the key properties of [(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol?
[(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol has a molecular weight of 500.33 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol is sourced from PubChem (CID 118908645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).