(3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

C24H25FN2O4 — CID 90435074

IUPAC(3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESOCC1(c2ccc(-c3nc4cc(C[C@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)CC1
InChIInChI=1S/C24H25FN2O4/c25-17-9-19-18(8-16(26-19)7-14-10-30-23-20(29)11-31-22(14)23)27-21(17)13-1-3-15(4-2-13)24(12-28)5-6-24/h1-4,8-9,14,20,22-23,26,28-29H,5-7,10-12H2/t14-,20+,22+,23+/m0/s1
InChIKeyNHLMPJRKQSOYHE-QUFNARAZSA-N
MW424.47 g/mol
LogP2.71
Rot. Bonds5

About (3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

(3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 90435074) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID90435074
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name(3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESOCC1(c2ccc(-c3nc4cc(C[C@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)CC1
InChIInChI=1S/C24H25FN2O4/c25-17-9-19-18(8-16(26-19)7-14-10-30-23-20(29)11-31-22(14)23)27-21(17)13-1-3-15(4-2-13)24(12-28)5-6-24/h1-4,8-9,14,20,22-23,26,28-29H,5-7,10-12H2/t14-,20+,22+,23+/m0/s1
InChIKeyNHLMPJRKQSOYHE-QUFNARAZSA-N
XLogP2.71
TPSA87.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol with MolForge

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Related Compounds

4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine
CID 130181800
(3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;ethane
CID 145024032
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 146258045
(3R,4S,6R)-6-[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]oxane-3,4-diol
CID 118908657
(3R,3aR,6aR)-3-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;6-fluoro-5-[4-[5-(2-methoxyethoxy)-2-pyridinyl]phenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine
CID 145357657
(3aR,6aR)-6-[[5-[4-(4-amino-2-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;methylsulfinylmethane
CID 145357586
(6R,6aR)-6-[[5-[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 163435288
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
[(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
CID 145357520
(3aR,6aR)-6-[[5-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2,3-dihydro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 165117304
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130378318
(3R,3aR,6R,6aR)-6-[[5-[4-[4-(N,S-dimethylsulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908488

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 90435074) is (3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is OCC1(c2ccc(-c3nc4cc(C[C@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)CC1.
What is the InChIKey of (3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is NHLMPJRKQSOYHE-QUFNARAZSA-N. The full InChI is InChI=1S/C24H25FN2O4/c25-17-9-19-18(8-16(26-19)7-14-10-30-23-20(29)11-31-22(14)23)27-21(17)13-1-3-15(4-2-13)24(12-28)5-6-24/h1-4,8-9,14,20,22-23,26,28-29H,5-7,10-12H2/t14-,20+,22+,23+/m0/s1.
What are the key properties of (3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 424.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 90435074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).