methyl 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate

C27H26ClFN10O3 — CID 139487566

About methyl 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate

methyl 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate (PubChem CID 139487566) has the molecular formula C27H26ClFN10O3 and a molecular weight of 593.02 g/mol. Its IUPAC name is methyl 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate
• PubChem CID: 139487566
• Molecular Formula: C27H26ClFN10O3
• Molecular Weight: 593.02 g/mol
• Exact Mass: 592.19
• IUPAC Name: methyl 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]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)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)C1
• InChI: InChI=1S/C27H26ClFN10O3/c1-42-27(41)16-4-6-36(10-16)22-8-19(15-2-3-15)34-39-12-17(32-25(22)39)11-38-13-21(33-35-38)26(40)30-9-20-24-23(29)18(28)5-7-37(24)14-31-20/h5,7-8,12-16H,2-4,6,9-11H2,1H3,(H,30,40)
• InChIKey: DPTXWIJTPPUXFX-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 136.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.02
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of methyl 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate (CID 139487566) is methyl 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]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-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate?

The canonical SMILES for methyl 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]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)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)C1.

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

The InChIKey is DPTXWIJTPPUXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN10O3/c1-42-27(41)16-4-6-36(10-16)22-8-19(15-2-3-15)34-39-12-17(32-25(22)39)11-38-13-21(33-35-38)26(40)30-9-20-24-23(29)18(28)5-7-37(24)14-31-20/h5,7-8,12-16H,2-4,6,9-11H2,1H3,(H,30,40).

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

methyl 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate has a molecular weight of 593.02 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 139487566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).