tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

C31H29N7O4 — CID 66599590

About tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 66599590) has the molecular formula C31H29N7O4 and a molecular weight of 563.62 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
• PubChem CID: 66599590
• Molecular Formula: C31H29N7O4
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.23
• IUPAC Name: tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(O)CC6)ccc5[nH]4)ccc3C#N)cncc21
• InChI: InChI=1S/C31H29N7O4/c1-31(2,3)42-30(41)38-13-10-21-23(16-33-17-25(21)38)22-14-18(4-5-19(22)15-32)27(40)29-34-24-6-7-26(35-28(24)36-29)37-11-8-20(39)9-12-37/h4-7,10,13-14,16-17,20,39H,8-9,11-12H2,1-3H3,(H,34,35,36)
• InChIKey: XWFFIQXWNRTLMT-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 150.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (CID 66599590) is tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(O)CC6)ccc5[nH]4)ccc3C#N)cncc21.

What is the InChIKey of tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?

The InChIKey is XWFFIQXWNRTLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O4/c1-31(2,3)42-30(41)38-13-10-21-23(16-33-17-25(21)38)22-14-18(4-5-19(22)15-32)27(40)29-34-24-6-7-26(35-28(24)36-29)37-11-8-20(39)9-12-37/h4-7,10,13-14,16-17,20,39H,8-9,11-12H2,1-3H3,(H,34,35,36).

What are the key properties of tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?

tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 563.62 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 66599590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).