5-[2-[4-(2,2-difluoropropanoyl)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-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile

C90H85F2N9O10 — CID 161059330

About 5-[2-[4-(2,2-difluoropropanoyl)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-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile

5-[2-[4-(2,2-difluoropropanoyl)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-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile (PubChem CID 161059330) has the molecular formula C90H85F2N9O10 and a molecular weight of 1490.72 g/mol. Its IUPAC name is 5-[2-[4-(2,2-difluoropropanoyl)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-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[4-(2,2-difluoropropanoyl)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-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile
• PubChem CID: 161059330
• Molecular Formula: C90H85F2N9O10
• Molecular Weight: 1490.72 g/mol
• Exact Mass: 1489.64
• IUPAC Name: 5-[2-[4-(2,2-difluoropropanoyl)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-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile
• SMILES: CC(C)(O)c1ccc(-c2cc3c(-c4ccc(O[C@@H]5CCN(C(=O)CO)C5)c(C#N)c4)cccc3[nH]2)cc1.CC(F)(F)C(=O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cc1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C32H33N3O3.C30H29N3O4.C28H23F2N3O3/c33-22-25-20-24(8-11-32(25)38-27-12-17-36-18-13-27)28-4-3-5-30-29(28)21-31(34-30)23-6-9-26(10-7-23)37-19-16-35-14-1-2-15-35;1-30(2,36)22-9-6-19(7-10-22)27-15-25-24(4-3-5-26(25)32-27)20-8-11-28(21(14-20)16-31)37-23-12-13-33(17-23)29(35)18-34;1-28(29,30)26(34)18-4-2-17(3-5-18)24-15-23-22(8-11-32-27(23)33-24)19-6-7-25(20(14-19)16-31)36-21-9-12-35-13-10-21/h3-11,20-21,27,34H,1-2,12-19H2;3-11,14-15,23,32,34,36H,12-13,17-18H2,1-2H3;2-8,11,14-15,21H,9-10,12-13H2,1H3,(H,32,33)/t;23-;/m.1./s1
• InChIKey: UDEMVAODESVCEN-JCBDGKQDSA-N
• XLogP: 17.14
• TPSA: 268.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.72
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2,2-difluoropropanoyl)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-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile?

The IUPAC name of 5-[2-[4-(2,2-difluoropropanoyl)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-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile (CID 161059330) is 5-[2-[4-(2,2-difluoropropanoyl)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-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile.

What is the SMILES notation for 5-[2-[4-(2,2-difluoropropanoyl)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-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile?

The canonical SMILES for 5-[2-[4-(2,2-difluoropropanoyl)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-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile is CC(C)(O)c1ccc(-c2cc3c(-c4ccc(O[C@@H]5CCN(C(=O)CO)C5)c(C#N)c4)cccc3[nH]2)cc1.CC(F)(F)C(=O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cc1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1.

What is the InChIKey of 5-[2-[4-(2,2-difluoropropanoyl)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-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile?

The InChIKey is UDEMVAODESVCEN-JCBDGKQDSA-N. The full InChI is InChI=1S/C32H33N3O3.C30H29N3O4.C28H23F2N3O3/c33-22-25-20-24(8-11-32(25)38-27-12-17-36-18-13-27)28-4-3-5-30-29(28)21-31(34-30)23-6-9-26(10-7-23)37-19-16-35-14-1-2-15-35;1-30(2,36)22-9-6-19(7-10-22)27-15-25-24(4-3-5-26(25)32-27)20-8-11-28(21(14-20)16-31)37-23-12-13-33(17-23)29(35)18-34;1-28(29,30)26(34)18-4-2-17(3-5-18)24-15-23-22(8-11-32-27(23)33-24)19-6-7-25(20(14-19)16-31)36-21-9-12-35-13-10-21/h3-11,20-21,27,34H,1-2,12-19H2;3-11,14-15,23,32,34,36H,12-13,17-18H2,1-2H3;2-8,11,14-15,21H,9-10,12-13H2,1H3,(H,32,33)/t;23-;/m.1./s1.

What are the key properties of 5-[2-[4-(2,2-difluoropropanoyl)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-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile?

5-[2-[4-(2,2-difluoropropanoyl)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-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile has a molecular weight of 1490.72 g/mol, XLogP of 17.14, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(2,2-difluoropropanoyl)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-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 161059330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).