tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate

C28H32FN7O3 — CID 167500543

About tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 167500543) has the molecular formula C28H32FN7O3 and a molecular weight of 533.61 g/mol. Its IUPAC name is tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 167500543
• Molecular Formula: C28H32FN7O3
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.26
• IUPAC Name: tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: Cc1cn2cc(NC(=O)c3ccc(N4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)c4ccnnc34)cc(F)c2n1
• InChI: InChI=1S/C28H32FN7O3/c1-16-12-35-15-19(11-22(29)25(35)31-16)32-26(37)21-7-8-23(20-9-10-30-33-24(20)21)34-13-17(2)36(18(3)14-34)27(38)39-28(4,5)6/h7-12,15,17-18H,13-14H2,1-6H3,(H,32,37)/t17-,18+
• InChIKey: BMYDUCFDVYQCFD-HDICACEKSA-N
• XLogP: 4.81
• TPSA: 104.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 167500543) is tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate is Cc1cn2cc(NC(=O)c3ccc(N4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)c4ccnnc34)cc(F)c2n1.

What is the InChIKey of tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is BMYDUCFDVYQCFD-HDICACEKSA-N. The full InChI is InChI=1S/C28H32FN7O3/c1-16-12-35-15-19(11-22(29)25(35)31-16)32-26(37)21-7-8-23(20-9-10-30-33-24(20)21)34-13-17(2)36(18(3)14-34)27(38)39-28(4,5)6/h7-12,15,17-18H,13-14H2,1-6H3,(H,32,37)/t17-,18+.

What are the key properties of tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 533.61 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 167500543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).