(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde

C79H71Br2F10N7O16 — CID 159616713

IUPAC(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde
SMILESO=Cc1c(F)ccc(O)c1F.O=Cc1c(F)ccc(OCCOC2CCCCO2)c1F.OC(c1c(F)ccc(OCCOC2CCCCO2)c1F)c1c[nH]c2ncc(Br)cc12.OCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.OCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C21H21BrF2N2O4.C21H17F2N3O3.C16H13BrF2N2O3.C14H16F2O4.C7H4F2O2/c22-12-9-13-14(11-26-21(13)25-10-12)20(27)18-15(23)4-5-16(19(18)24)28-7-8-30-17-3-1-2-6-29-17;22-16-3-4-17(29-7-6-27)19(23)18(16)20(28)15-11-26-21-14(15)8-13(10-25-21)12-2-1-5-24-9-12;17-8-5-9-10(7-21-16(9)20-6-8)15(23)13-11(18)1-2-12(14(13)19)24-4-3-22;15-11-4-5-12(14(16)10(11)9-17)18-7-8-20-13-3-1-2-6-19-13;8-5-1-2-6(11)7(9)4(5)3-10/h4-5,9-11,17,20,27H,1-3,6-8H2,(H,25,26);1-5,8-11,20,27-28H,6-7H2,(H,25,26);1-2,5-7,15,22-23H,3-4H2,(H,20,21);4-5,9,13H,1-3,6-8H2;1-3,11H
InChIKeyMNJMMJXGNGEZSI-UHFFFAOYSA-N
MW1724.26 g/mol
LogP15.20
Rot. Bonds25

About (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde

(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde (PubChem CID 159616713) has the molecular formula C79H71Br2F10N7O16 and a molecular weight of 1724.26 g/mol. Its IUPAC name is (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde
PubChem CID159616713
Molecular FormulaC79H71Br2F10N7O16
Molecular Weight1724.26 g/mol
Exact Mass1721.32
IUPAC Name(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde
SMILESO=Cc1c(F)ccc(O)c1F.O=Cc1c(F)ccc(OCCOC2CCCCO2)c1F.OC(c1c(F)ccc(OCCOC2CCCCO2)c1F)c1c[nH]c2ncc(Br)cc12.OCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.OCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C21H21BrF2N2O4.C21H17F2N3O3.C16H13BrF2N2O3.C14H16F2O4.C7H4F2O2/c22-12-9-13-14(11-26-21(13)25-10-12)20(27)18-15(23)4-5-16(19(18)24)28-7-8-30-17-3-1-2-6-29-17;22-16-3-4-17(29-7-6-27)19(23)18(16)20(28)15-11-26-21-14(15)8-13(10-25-21)12-2-1-5-24-9-12;17-8-5-9-10(7-21-16(9)20-6-8)15(23)13-11(18)1-2-12(14(13)19)24-4-3-22;15-11-4-5-12(14(16)10(11)9-17)18-7-8-20-13-3-1-2-6-19-13;8-5-1-2-6(11)7(9)4(5)3-10/h4-5,9-11,17,20,27H,1-3,6-8H2,(H,25,26);1-5,8-11,20,27-28H,6-7H2,(H,25,26);1-2,5-7,15,22-23H,3-4H2,(H,20,21);4-5,9,13H,1-3,6-8H2;1-3,11H
InChIKeyMNJMMJXGNGEZSI-UHFFFAOYSA-N
XLogP15.20
TPSA328.29 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001724.26
LogP ≤ 515.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde?
The IUPAC name of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde (CID 159616713) is (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde.
What is the SMILES notation for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde?
The canonical SMILES for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde is O=Cc1c(F)ccc(O)c1F.O=Cc1c(F)ccc(OCCOC2CCCCO2)c1F.OC(c1c(F)ccc(OCCOC2CCCCO2)c1F)c1c[nH]c2ncc(Br)cc12.OCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.OCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(Br)cc23)c1F.
What is the InChIKey of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde?
The InChIKey is MNJMMJXGNGEZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N2O4.C21H17F2N3O3.C16H13BrF2N2O3.C14H16F2O4.C7H4F2O2/c22-12-9-13-14(11-26-21(13)25-10-12)20(27)18-15(23)4-5-16(19(18)24)28-7-8-30-17-3-1-2-6-29-17;22-16-3-4-17(29-7-6-27)19(23)18(16)20(28)15-11-26-21-14(15)8-13(10-25-21)12-2-1-5-24-9-12;17-8-5-9-10(7-21-16(9)20-6-8)15(23)13-11(18)1-2-12(14(13)19)24-4-3-22;15-11-4-5-12(14(16)10(11)9-17)18-7-8-20-13-3-1-2-6-19-13;8-5-1-2-6(11)7(9)4(5)3-10/h4-5,9-11,17,20,27H,1-3,6-8H2,(H,25,26);1-5,8-11,20,27-28H,6-7H2,(H,25,26);1-2,5-7,15,22-23H,3-4H2,(H,20,21);4-5,9,13H,1-3,6-8H2;1-3,11H.
What are the key properties of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde?
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde has a molecular weight of 1724.26 g/mol, XLogP of 15.20, 25 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]methanol;2-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenoxy]ethanol;2,6-difluoro-3-hydroxybenzaldehyde;2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol;2,6-difluoro-3-[2-(oxan-2-yloxy)ethoxy]benzaldehyde is sourced from PubChem (CID 159616713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).