5-[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(3-hydroxyazetidin-1-yl)benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C90H88N16O10S — CID 157324420

About 5-[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(3-hydroxyazetidin-1-yl)benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(3-hydroxyazetidin-1-yl)benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 157324420) has the molecular formula C90H88N16O10S and a molecular weight of 1585.86 g/mol. Its IUPAC name is 5-[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(3-hydroxyazetidin-1-yl)benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(3-hydroxyazetidin-1-yl)benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 157324420
• Molecular Formula: C90H88N16O10S
• Molecular Weight: 1585.86 g/mol
• Exact Mass: 1584.66
• IUPAC Name: 5-[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(3-hydroxyazetidin-1-yl)benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: CS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)nccc4[nH]3)cc2)CC1.N#Cc1cc(-c2cc3c(-c4ccc(N5CC(O)C5)c(C#N)c4)nccc3[nH]2)ccc1N1CC(O)C1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1
• InChI: InChI=1S/C33H35N5O4.C30H31N5O4S.C27H22N6O2/c34-21-25-19-24(5-8-31(25)42-27-10-15-38(16-11-27)32(40)22-39)33-28-20-30(36-29(28)9-12-35-33)23-3-6-26(7-4-23)41-18-17-37-13-1-2-14-37;1-40(36,37)35-14-12-34(13-15-35)24-5-2-21(3-6-24)28-19-26-27(33-28)8-11-32-30(26)22-4-7-29(23(18-22)20-31)39-25-9-16-38-17-10-25;28-10-18-7-16(1-3-25(18)32-12-20(34)13-32)24-9-22-23(31-24)5-6-30-27(22)17-2-4-26(19(8-17)11-29)33-14-21(35)15-33/h3-9,12,19-20,27,36,39H,1-2,10-11,13-18,22H2;2-8,11,18-19,25,33H,9-10,12-17H2,1H3;1-9,20-21,31,34-35H,12-15H2
• InChIKey: BENUCKJXNKZHDL-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 349.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1585.86
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(3-hydroxyazetidin-1-yl)benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(3-hydroxyazetidin-1-yl)benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 157324420) is 5-[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(3-hydroxyazetidin-1-yl)benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(3-hydroxyazetidin-1-yl)benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(3-hydroxyazetidin-1-yl)benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)nccc4[nH]3)cc2)CC1.N#Cc1cc(-c2cc3c(-c4ccc(N5CC(O)C5)c(C#N)c4)nccc3[nH]2)ccc1N1CC(O)C1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.

What is the InChIKey of 5-[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(3-hydroxyazetidin-1-yl)benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is BENUCKJXNKZHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4.C30H31N5O4S.C27H22N6O2/c34-21-25-19-24(5-8-31(25)42-27-10-15-38(16-11-27)32(40)22-39)33-28-20-30(36-29(28)9-12-35-33)23-3-6-26(7-4-23)41-18-17-37-13-1-2-14-37;1-40(36,37)35-14-12-34(13-15-35)24-5-2-21(3-6-24)28-19-26-27(33-28)8-11-32-30(26)22-4-7-29(23(18-22)20-31)39-25-9-16-38-17-10-25;28-10-18-7-16(1-3-25(18)32-12-20(34)13-32)24-9-22-23(31-24)5-6-30-27(22)17-2-4-26(19(8-17)11-29)33-14-21(35)15-33/h3-9,12,19-20,27,36,39H,1-2,10-11,13-18,22H2;2-8,11,18-19,25,33H,9-10,12-17H2,1H3;1-9,20-21,31,34-35H,12-15H2.

What are the key properties of 5-[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(3-hydroxyazetidin-1-yl)benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(3-hydroxyazetidin-1-yl)benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1585.86 g/mol, XLogP of 12.02, 19 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(3-hydroxyazetidin-1-yl)benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 157324420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).