2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine

C44H38F2N6O4S2 — CID 134443584

IUPAC2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine
SMILESCOc1cc(N2CCOC(n3cc(-c4c(F)ccc(N5CCOCC5)c4OC)c4cc(-c5ccsc5)cnc43)C2)cc(-c2c[nH]c3ncc(-c4ccsc4)cc23)c1F
InChIInChI=1S/C44H38F2N6O4S2/c1-53-38-18-30(17-31(41(38)46)34-21-48-43-32(34)15-28(19-47-43)26-5-13-57-24-26)51-9-12-56-39(23-51)52-22-35(33-16-29(20-49-44(33)52)27-6-14-58-25-27)40-36(45)3-4-37(42(40)54-2)50-7-10-55-11-8-50/h3-6,13-22,24-25,39H,7-12,23H2,1-2H3,(H,47,48)
InChIKeyKMGIAZATZMSWDJ-UHFFFAOYSA-N
MW816.96 g/mol
LogP9.87
Rot. Bonds9

About 2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine

2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine (PubChem CID 134443584) has the molecular formula C44H38F2N6O4S2 and a molecular weight of 816.96 g/mol. Its IUPAC name is 2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine.

Molecular Properties

Compound Name2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine
PubChem CID134443584
Molecular FormulaC44H38F2N6O4S2
Molecular Weight816.96 g/mol
Exact Mass816.24
IUPAC Name2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine
SMILESCOc1cc(N2CCOC(n3cc(-c4c(F)ccc(N5CCOCC5)c4OC)c4cc(-c5ccsc5)cnc43)C2)cc(-c2c[nH]c3ncc(-c4ccsc4)cc23)c1F
InChIInChI=1S/C44H38F2N6O4S2/c1-53-38-18-30(17-31(41(38)46)34-21-48-43-32(34)15-28(19-47-43)26-5-13-57-24-26)51-9-12-56-39(23-51)52-22-35(33-16-29(20-49-44(33)52)27-6-14-58-25-27)40-36(45)3-4-37(42(40)54-2)50-7-10-55-11-8-50/h3-6,13-22,24-25,39H,7-12,23H2,1-2H3,(H,47,48)
InChIKeyKMGIAZATZMSWDJ-UHFFFAOYSA-N
XLogP9.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.96
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine?
The IUPAC name of 2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine (CID 134443584) is 2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine.
What is the SMILES notation for 2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine?
The canonical SMILES for 2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine is COc1cc(N2CCOC(n3cc(-c4c(F)ccc(N5CCOCC5)c4OC)c4cc(-c5ccsc5)cnc43)C2)cc(-c2c[nH]c3ncc(-c4ccsc4)cc23)c1F.
What is the InChIKey of 2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine?
The InChIKey is KMGIAZATZMSWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F2N6O4S2/c1-53-38-18-30(17-31(41(38)46)34-21-48-43-32(34)15-28(19-47-43)26-5-13-57-24-26)51-9-12-56-39(23-51)52-22-35(33-16-29(20-49-44(33)52)27-6-14-58-25-27)40-36(45)3-4-37(42(40)54-2)50-7-10-55-11-8-50/h3-6,13-22,24-25,39H,7-12,23H2,1-2H3,(H,47,48).
What are the key properties of 2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine?
2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine has a molecular weight of 816.96 g/mol, XLogP of 9.87, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-fluoro-2-methoxy-3-morpholin-4-ylphenyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[4-fluoro-3-methoxy-5-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine is sourced from PubChem (CID 134443584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).