5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C87H78FN11O8 — CID 160595514

IUPAC5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2c(F)cnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CC6(COC6)C5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)C=CC5)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C30H28N4O3.C29H27FN4O3.C28H23N3O2/c31-15-22-13-21(3-6-28(22)37-24-8-11-35-12-9-24)25-7-10-32-29-26(25)14-27(33-29)20-1-4-23(5-2-20)34-16-30(17-34)18-36-19-30;30-25-18-32-29-24(16-26(33-29)19-1-4-22(5-2-19)34-9-13-36-14-10-34)28(25)20-3-6-27(21(15-20)17-31)37-23-7-11-35-12-8-23;29-17-22-15-20(6-7-27(22)33-23-9-12-32-13-10-23)24-8-11-30-28-25(24)16-26(31-28)21-5-4-18-2-1-3-19(18)14-21/h1-7,10,13-14,24H,8-9,11-12,16-19H2,(H,32,33);1-6,15-16,18,23H,7-14H2,(H,32,33);1,3-8,11,14-16,23H,2,9-10,12-13H2,(H,30,31)
InChIKeyRDOQMRYBJBRXHN-UHFFFAOYSA-N
MW1424.65 g/mol
LogP16.36
Rot. Bonds14

About 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 160595514) has the molecular formula C87H78FN11O8 and a molecular weight of 1424.65 g/mol. Its IUPAC name is 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID160595514
Molecular FormulaC87H78FN11O8
Molecular Weight1424.65 g/mol
Exact Mass1423.60
IUPAC Name5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2c(F)cnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CC6(COC6)C5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)C=CC5)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C30H28N4O3.C29H27FN4O3.C28H23N3O2/c31-15-22-13-21(3-6-28(22)37-24-8-11-35-12-9-24)25-7-10-32-29-26(25)14-27(33-29)20-1-4-23(5-2-20)34-16-30(17-34)18-36-19-30;30-25-18-32-29-24(16-26(33-29)19-1-4-22(5-2-19)34-9-13-36-14-10-34)28(25)20-3-6-27(21(15-20)17-31)37-23-7-11-35-12-8-23;29-17-22-15-20(6-7-27(22)33-23-9-12-32-13-10-23)24-8-11-30-28-25(24)16-26(31-28)21-5-4-18-2-1-3-19(18)14-21/h1-7,10,13-14,24H,8-9,11-12,16-19H2,(H,32,33);1-6,15-16,18,23H,7-14H2,(H,32,33);1,3-8,11,14-16,23H,2,9-10,12-13H2,(H,30,31)
InChIKeyRDOQMRYBJBRXHN-UHFFFAOYSA-N
XLogP16.36
TPSA237.73 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.65
LogP ≤ 516.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Related Compounds

US10072001, Example 174
CID 118537372
US10072001, Example 77
CID 118537452
US10072001, Example 172
CID 118537583
US10072001, Example 47
CID 118537799
US10072001, Example 31
CID 118537867
US10072001, Example 12
CID 118537354
US10072001, Example 85
CID 118537376
US10072001, Example 235
CID 118537415
US10072001, Example 239
CID 118537419
US10072001, Example 48
CID 118537428
US10072001, Example 46
CID 118537461
US10072001, Example 81
CID 118537507

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 160595514) is 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2c(F)cnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CC6(COC6)C5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)C=CC5)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is RDOQMRYBJBRXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3.C29H27FN4O3.C28H23N3O2/c31-15-22-13-21(3-6-28(22)37-24-8-11-35-12-9-24)25-7-10-32-29-26(25)14-27(33-29)20-1-4-23(5-2-20)34-16-30(17-34)18-36-19-30;30-25-18-32-29-24(16-26(33-29)19-1-4-22(5-2-19)34-9-13-36-14-10-34)28(25)20-3-6-27(21(15-20)17-31)37-23-7-11-35-12-8-23;29-17-22-15-20(6-7-27(22)33-23-9-12-32-13-10-23)24-8-11-30-28-25(24)16-26(31-28)21-5-4-18-2-1-3-19(18)14-21/h1-7,10,13-14,24H,8-9,11-12,16-19H2,(H,32,33);1-6,15-16,18,23H,7-14H2,(H,32,33);1,3-8,11,14-16,23H,2,9-10,12-13H2,(H,30,31).
What are the key properties of 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1424.65 g/mol, XLogP of 16.36, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 160595514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).