2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile

C24H23FN4O5 — CID 134544210

IUPAC2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2cc(F)c(-c3ccc(N4CCOCC4)cc3)nc12
InChIInChI=1S/C24H23FN4O5/c25-16-9-17-21(28-20(16)13-1-3-14(4-2-13)29-5-7-31-8-6-29)15(10-26)24(27-17)34-19-12-33-22-18(30)11-32-23(19)22/h1-4,9,18-19,22-23,27,30H,5-8,11-12H2/t18-,19-,22-,23-/m1/s1
InChIKeyLAXGGTCLUSHZQM-DAVBRLECSA-N
MW466.47 g/mol
LogP1.98
Rot. Bonds4

About 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile

2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 134544210) has the molecular formula C24H23FN4O5 and a molecular weight of 466.47 g/mol. Its IUPAC name is 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
PubChem CID134544210
Molecular FormulaC24H23FN4O5
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2cc(F)c(-c3ccc(N4CCOCC4)cc3)nc12
InChIInChI=1S/C24H23FN4O5/c25-16-9-17-21(28-20(16)13-1-3-14(4-2-13)29-5-7-31-8-6-29)15(10-26)24(27-17)34-19-12-33-22-18(30)11-32-23(19)22/h1-4,9,18-19,22-23,27,30H,5-8,11-12H2/t18-,19-,22-,23-/m1/s1
InChIKeyLAXGGTCLUSHZQM-DAVBRLECSA-N
XLogP1.98
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 140810918
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-(4-methylsulfonylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 118908928
(3R,6R)-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 144691112
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-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 137142867
1-[4-[2-[[(6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol
CID 145024049
(3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-isocyano-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 140810826
6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 145024272
(3aR,6aR)-6-[[6-chloro-3-methyl-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 166813350
2,2,2-trifluoroethyl 2-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetate
CID 161438048
(3R,6R,6aR)-6-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144618756
(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;(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;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-carboxylic acid;(3R,3aR,6R,6aR)-6-[[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;5-[[3-cyano-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid;5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
CID 158882928
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile (CID 134544210) is 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile is N#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2cc(F)c(-c3ccc(N4CCOCC4)cc3)nc12.
What is the InChIKey of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?
The InChIKey is LAXGGTCLUSHZQM-DAVBRLECSA-N. The full InChI is InChI=1S/C24H23FN4O5/c25-16-9-17-21(28-20(16)13-1-3-14(4-2-13)29-5-7-31-8-6-29)15(10-26)24(27-17)34-19-12-33-22-18(30)11-32-23(19)22/h1-4,9,18-19,22-23,27,30H,5-8,11-12H2/t18-,19-,22-,23-/m1/s1.
What are the key properties of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 466.47 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 134544210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).