6-[3-[1-[9-[4-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carboxylic acid

C52H55N15O5 — CID 175985620

About 6-[3-[1-[9-[4-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carboxylic acid

6-[3-[1-[9-[4-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carboxylic acid (PubChem CID 175985620) has the molecular formula C52H55N15O5 and a molecular weight of 970.11 g/mol. Its IUPAC name is 6-[3-[1-[9-[4-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[1-[9-[4-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carboxylic acid
• PubChem CID: 175985620
• Molecular Formula: C52H55N15O5
• Molecular Weight: 970.11 g/mol
• Exact Mass: 969.45
• IUPAC Name: 6-[3-[1-[9-[4-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carboxylic acid
• SMILES: C[C@@H]1CN(c2ncc(-c3ccc4c(n3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)Cc1cn(CCCCCCCCCn2cc(-c3cccc(Oc4ccc(C(=O)O)cn4)c3)nn2)nn1
• InChI: InChI=1S/C52H55N15O5/c1-35-31-63(51-56-29-39(30-57-51)43-18-17-42-48(69)52(2,3)67(49(42)58-43)32-38-14-12-20-54-44(38)27-53)23-24-66(35)47(68)26-40-33-64(61-59-40)21-9-7-5-4-6-8-10-22-65-34-45(60-62-65)36-13-11-15-41(25-36)72-46-19-16-37(28-55-46)50(70)71/h11-20,25,28-30,33-35H,4-10,21-24,26,31-32H2,1-3H3,(H,70,71)/t35-/m1/s1
• InChIKey: UWGVDRDFUFWGHI-PGUFJCEWSA-N
• XLogP: 7.23
• TPSA: 240.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.11
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[9-[4-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carboxylic acid?

The IUPAC name of 6-[3-[1-[9-[4-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carboxylic acid (CID 175985620) is 6-[3-[1-[9-[4-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3-[1-[9-[4-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[3-[1-[9-[4-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carboxylic acid is C[C@@H]1CN(c2ncc(-c3ccc4c(n3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)Cc1cn(CCCCCCCCCn2cc(-c3cccc(Oc4ccc(C(=O)O)cn4)c3)nn2)nn1.

What is the InChIKey of 6-[3-[1-[9-[4-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carboxylic acid?

The InChIKey is UWGVDRDFUFWGHI-PGUFJCEWSA-N. The full InChI is InChI=1S/C52H55N15O5/c1-35-31-63(51-56-29-39(30-57-51)43-18-17-42-48(69)52(2,3)67(49(42)58-43)32-38-14-12-20-54-44(38)27-53)23-24-66(35)47(68)26-40-33-64(61-59-40)21-9-7-5-4-6-8-10-22-65-34-45(60-62-65)36-13-11-15-41(25-36)72-46-19-16-37(28-55-46)50(70)71/h11-20,25,28-30,33-35H,4-10,21-24,26,31-32H2,1-3H3,(H,70,71)/t35-/m1/s1.

What are the key properties of 6-[3-[1-[9-[4-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carboxylic acid?

6-[3-[1-[9-[4-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carboxylic acid has a molecular weight of 970.11 g/mol, XLogP of 7.23, 20 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[1-[9-[4-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 175985620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).