(3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol

C24H24ClF2N3O5 — CID 130466135

IUPAC(3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol
SMILESC[C@]12OC[C@@H](Oc3cc4nc(-c5c(F)cc(N6CCOCC6)cc5F)c(Cl)cc4[nH]3)[C@H]1OC[C@H]2O
InChIInChI=1S/C24H24ClF2N3O5/c1-24-19(31)11-33-23(24)18(10-34-24)35-20-9-17-16(28-20)8-13(25)22(29-17)21-14(26)6-12(7-15(21)27)30-2-4-32-5-3-30/h6-9,18-19,23,28,31H,2-5,10-11H2,1H3/t18-,19-,23-,24-/m1/s1
InChIKeyVYJZGFXTVLZFMB-DJEYIWCMSA-N
MW507.92 g/mol
LogP3.29
Rot. Bonds4

About (3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol

(3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol (PubChem CID 130466135) has the molecular formula C24H24ClF2N3O5 and a molecular weight of 507.92 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol
PubChem CID130466135
Molecular FormulaC24H24ClF2N3O5
Molecular Weight507.92 g/mol
Exact Mass507.14
IUPAC Name(3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol
SMILESC[C@]12OC[C@@H](Oc3cc4nc(-c5c(F)cc(N6CCOCC6)cc5F)c(Cl)cc4[nH]3)[C@H]1OC[C@H]2O
InChIInChI=1S/C24H24ClF2N3O5/c1-24-19(31)11-33-23(24)18(10-34-24)35-20-9-17-16(28-20)8-13(25)22(29-17)21-14(26)6-12(7-15(21)27)30-2-4-32-5-3-30/h6-9,18-19,23,28,31H,2-5,10-11H2,1H3/t18-,19-,23-,24-/m1/s1
InChIKeyVYJZGFXTVLZFMB-DJEYIWCMSA-N
XLogP3.29
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.92
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol?
The IUPAC name of (3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol (CID 130466135) is (3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol.
What is the SMILES notation for (3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol?
The canonical SMILES for (3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol is C[C@]12OC[C@@H](Oc3cc4nc(-c5c(F)cc(N6CCOCC6)cc5F)c(Cl)cc4[nH]3)[C@H]1OC[C@H]2O.
What is the InChIKey of (3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol?
The InChIKey is VYJZGFXTVLZFMB-DJEYIWCMSA-N. The full InChI is InChI=1S/C24H24ClF2N3O5/c1-24-19(31)11-33-23(24)18(10-34-24)35-20-9-17-16(28-20)8-13(25)22(29-17)21-14(26)6-12(7-15(21)27)30-2-4-32-5-3-30/h6-9,18-19,23,28,31H,2-5,10-11H2,1H3/t18-,19-,23-,24-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol?
(3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol has a molecular weight of 507.92 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-3-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol is sourced from PubChem (CID 130466135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).