5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2,2,2-trifluoroacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C87H79F4N11O10 — CID 160501095

About 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2,2,2-trifluoroacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2,2,2-trifluoroacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 160501095) has the molecular formula C87H79F4N11O10 and a molecular weight of 1514.65 g/mol. Its IUPAC name is 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2,2,2-trifluoroacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2,2,2-trifluoroacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• PubChem CID: 160501095
• Molecular Formula: C87H79F4N11O10
• Molecular Weight: 1514.65 g/mol
• Exact Mass: 1513.59
• IUPAC Name: 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2,2,2-trifluoroacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• SMILES: CC(C)(O)c1ccc(-c2cc3c(-c4ccc(O[C@@H]5CCN(C(=O)CO)C5)c(C#N)c4)ccnc3[nH]2)cc1.N#Cc1cc(-c2c(F)cnc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(C(=O)C(F)(F)F)cc4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C31H31FN4O3.C29H28N4O4.C27H20F3N3O3/c32-27-20-34-31-26(30(27)22-5-8-29(23(17-22)19-33)39-25-9-14-37-15-10-25)18-28(35-31)21-3-6-24(7-4-21)38-16-13-36-11-1-2-12-36;1-29(2,36)21-6-3-18(4-7-21)25-14-24-23(9-11-31-28(24)32-25)19-5-8-26(20(13-19)15-30)37-22-10-12-33(16-22)27(35)17-34;28-27(29,30)25(34)17-3-1-16(2-4-17)23-14-22-21(7-10-32-26(22)33-23)18-5-6-24(19(13-18)15-31)36-20-8-11-35-12-9-20/h3-8,17-18,20,25H,1-2,9-16H2,(H,34,35);3-9,11,13-14,22,34,36H,10,12,16-17H2,1-2H3,(H,31,32);1-7,10,13-14,20H,8-9,11-12H2,(H,32,33)/t;22-;/m.1./s1
• InChIKey: QRUDTCLBDBVVFF-WOKZNWHXSA-N
• XLogP: 15.98
• TPSA: 293.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1514.65
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2,2,2-trifluoroacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

The IUPAC name of 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2,2,2-trifluoroacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 160501095) is 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2,2,2-trifluoroacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2,2,2-trifluoroacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

The canonical SMILES for 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2,2,2-trifluoroacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is CC(C)(O)c1ccc(-c2cc3c(-c4ccc(O[C@@H]5CCN(C(=O)CO)C5)c(C#N)c4)ccnc3[nH]2)cc1.N#Cc1cc(-c2c(F)cnc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(C(=O)C(F)(F)F)cc4)cc23)ccc1OC1CCOCC1.

What is the InChIKey of 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2,2,2-trifluoroacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

The InChIKey is QRUDTCLBDBVVFF-WOKZNWHXSA-N. The full InChI is InChI=1S/C31H31FN4O3.C29H28N4O4.C27H20F3N3O3/c32-27-20-34-31-26(30(27)22-5-8-29(23(17-22)19-33)39-25-9-14-37-15-10-25)18-28(35-31)21-3-6-24(7-4-21)38-16-13-36-11-1-2-12-36;1-29(2,36)21-6-3-18(4-7-21)25-14-24-23(9-11-31-28(24)32-25)19-5-8-26(20(13-19)15-30)37-22-10-12-33(16-22)27(35)17-34;28-27(29,30)25(34)17-3-1-16(2-4-17)23-14-22-21(7-10-32-26(22)33-23)18-5-6-24(19(13-18)15-31)36-20-8-11-35-12-9-20/h3-8,17-18,20,25H,1-2,9-16H2,(H,34,35);3-9,11,13-14,22,34,36H,10,12,16-17H2,1-2H3,(H,31,32);1-7,10,13-14,20H,8-9,11-12H2,(H,32,33)/t;22-;/m.1./s1.

What are the key properties of 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2,2,2-trifluoroacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2,2,2-trifluoroacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 1514.65 g/mol, XLogP of 15.98, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2,2,2-trifluoroacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 160501095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).