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

C23H21ClF3N3O5 — CID 118908829

IUPAC(3R,3aR,6R,6aR)-6-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1[nH]c2cc(F)c(-c3c(F)cc(N4CCOCC4)cc3F)nc2c1Cl
InChIInChI=1S/C23H21ClF3N3O5/c24-18-20-14(28-23(18)35-16-9-34-21-15(31)8-33-22(16)21)7-13(27)19(29-20)17-11(25)5-10(6-12(17)26)30-1-3-32-4-2-30/h5-7,15-16,21-22,28,31H,1-4,8-9H2/t15-,16-,21-,22-/m1/s1
InChIKeyKVLHXHJAGYWZEW-AHWCRGGASA-N
MW511.88 g/mol
LogP3.04
Rot. Bonds4

About (3R,3aR,6R,6aR)-6-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-6-fluoro-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-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118908829) has the molecular formula C23H21ClF3N3O5 and a molecular weight of 511.88 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-6-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118908829
Molecular FormulaC23H21ClF3N3O5
Molecular Weight511.88 g/mol
Exact Mass511.11
IUPAC Name(3R,3aR,6R,6aR)-6-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1[nH]c2cc(F)c(-c3c(F)cc(N4CCOCC4)cc3F)nc2c1Cl
InChIInChI=1S/C23H21ClF3N3O5/c24-18-20-14(28-23(18)35-16-9-34-21-15(31)8-33-22(16)21)7-13(27)19(29-20)17-11(25)5-10(6-12(17)26)30-1-3-32-4-2-30/h5-7,15-16,21-22,28,31H,1-4,8-9H2/t15-,16-,21-,22-/m1/s1
InChIKeyKVLHXHJAGYWZEW-AHWCRGGASA-N
XLogP3.04
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.88
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aR,6R,6aR)-6-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-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 118908829) is (3R,3aR,6R,6aR)-6-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aR,6R,6aR)-6-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1[nH]c2cc(F)c(-c3c(F)cc(N4CCOCC4)cc3F)nc2c1Cl.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is KVLHXHJAGYWZEW-AHWCRGGASA-N. The full InChI is InChI=1S/C23H21ClF3N3O5/c24-18-20-14(28-23(18)35-16-9-34-21-15(31)8-33-22(16)21)7-13(27)19(29-20)17-11(25)5-10(6-12(17)26)30-1-3-32-4-2-30/h5-7,15-16,21-22,28,31H,1-4,8-9H2/t15-,16-,21-,22-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-6-fluoro-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-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 511.88 g/mol, XLogP of 3.04, 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)-6-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 118908829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).