5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C86H77ClF3N13O10 — CID 162019626

About 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 162019626) has the molecular formula C86H77ClF3N13O10 and a molecular weight of 1545.09 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 162019626
• Molecular Formula: C86H77ClF3N13O10
• Molecular Weight: 1545.09 g/mol
• Exact Mass: 1543.56
• IUPAC Name: 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: CN1CCN(C(=O)c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)nccc4[nH]3)cc2)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(Cl)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(OC(F)(F)F)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1
• InChI: InChI=1S/C31H31N5O3.C28H23F3N4O4.C27H23ClN4O3/c1-35-12-14-36(15-13-35)31(37)22-4-2-21(3-5-22)28-19-26-27(34-28)8-11-33-30(26)23-6-7-29(24(18-23)20-32)39-25-9-16-38-17-10-25;29-28(30,31)39-21-4-1-17(2-5-21)24-14-22-23(34-24)7-10-33-27(22)18-3-6-25(19(13-18)15-32)38-20-8-11-35(12-9-20)26(37)16-36;28-20-4-1-17(2-5-20)24-14-22-23(31-24)7-10-30-27(22)18-3-6-25(19(13-18)15-29)35-21-8-11-32(12-9-21)26(34)16-33/h2-8,11,18-19,25,34H,9-10,12-17H2,1H3;1-7,10,13-14,20,34,36H,8-9,11-12,16H2;1-7,10,13-14,21,31,33H,8-9,11-12,16H2
• InChIKey: YUOROBHYMSWEOU-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 308.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.09
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 162019626) is 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CN1CCN(C(=O)c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)nccc4[nH]3)cc2)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(Cl)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(OC(F)(F)F)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.

What is the InChIKey of 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is YUOROBHYMSWEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3.C28H23F3N4O4.C27H23ClN4O3/c1-35-12-14-36(15-13-35)31(37)22-4-2-21(3-5-22)28-19-26-27(34-28)8-11-33-30(26)23-6-7-29(24(18-23)20-32)39-25-9-16-38-17-10-25;29-28(30,31)39-21-4-1-17(2-5-21)24-14-22-23(34-24)7-10-33-27(22)18-3-6-25(19(13-18)15-32)38-20-8-11-35(12-9-20)26(37)16-36;28-20-4-1-17(2-5-20)24-14-22-23(31-24)7-10-30-27(22)18-3-6-25(19(13-18)15-29)35-21-8-11-32(12-9-21)26(34)16-33/h2-8,11,18-19,25,34H,9-10,12-17H2,1H3;1-7,10,13-14,20,34,36H,8-9,11-12,16H2;1-7,10,13-14,21,31,33H,8-9,11-12,16H2.

What are the key properties of 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1545.09 g/mol, XLogP of 14.53, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-chlorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 162019626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).