methyl 1-[2-[[4-[3-(7-chloro-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate

C28H28ClFN9O3+ — CID 159758287

About methyl 1-[2-[[4-[3-(7-chloro-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate

methyl 1-[2-[[4-[3-(7-chloro-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate (PubChem CID 159758287) has the molecular formula C28H28ClFN9O3+ and a molecular weight of 593.04 g/mol. Its IUPAC name is methyl 1-[2-[[4-[3-(7-chloro-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[[4-[3-(7-chloro-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate
• PubChem CID: 159758287
• Molecular Formula: C28H28ClFN9O3+
• Molecular Weight: 593.04 g/mol
• Exact Mass: 592.20
• IUPAC Name: methyl 1-[2-[[4-[3-(7-chloro-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate
• SMILES: COC(=O)C1CCN(c2cc(C3CC3)nn3cc(Cn4cc(C(=O)CCc5[nH]c[n+]6ccc(Cl)c(F)c56)nn4)nc23)C1
• InChI: InChI=1S/C28H27ClFN9O3/c1-42-28(41)17-6-8-36(11-17)23-10-21(16-2-3-16)34-39-13-18(32-27(23)39)12-38-14-22(33-35-38)24(40)5-4-20-26-25(30)19(29)7-9-37(26)15-31-20/h7,9-10,13-17H,2-6,8,11-12H2,1H3/p+1
• InChIKey: KZYPZDLNMSJDSP-UHFFFAOYSA-O
• XLogP: 2.92
• TPSA: 127.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.04
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[4-[3-(7-chloro-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate?

The IUPAC name of methyl 1-[2-[[4-[3-(7-chloro-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate (CID 159758287) is methyl 1-[2-[[4-[3-(7-chloro-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl 1-[2-[[4-[3-(7-chloro-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate?

The canonical SMILES for methyl 1-[2-[[4-[3-(7-chloro-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2cc(C3CC3)nn3cc(Cn4cc(C(=O)CCc5[nH]c[n+]6ccc(Cl)c(F)c56)nn4)nc23)C1.

What is the InChIKey of methyl 1-[2-[[4-[3-(7-chloro-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate?

The InChIKey is KZYPZDLNMSJDSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27ClFN9O3/c1-42-28(41)17-6-8-36(11-17)23-10-21(16-2-3-16)34-39-13-18(32-27(23)39)12-38-14-22(33-35-38)24(40)5-4-20-26-25(30)19(29)7-9-37(26)15-31-20/h7,9-10,13-17H,2-6,8,11-12H2,1H3/p+1.

What are the key properties of methyl 1-[2-[[4-[3-(7-chloro-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate?

methyl 1-[2-[[4-[3-(7-chloro-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate has a molecular weight of 593.04 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[[4-[3-(7-chloro-8-fluoro-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 159758287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).