methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

C23H23N9O2 — CID 146367213

About methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (PubChem CID 146367213) has the molecular formula C23H23N9O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
• PubChem CID: 146367213
• Molecular Formula: C23H23N9O2
• Molecular Weight: 457.50 g/mol
• Exact Mass: 457.20
• IUPAC Name: methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
• SMILES: COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C)nn2)C1
• InChI: InChI=1S/C23H23N9O2/c1-31-13-21(29-30-31)18-12-25-20(22-4-3-17-7-15(9-24)11-27-32(17)22)8-19(18)28-16-5-14(6-16)10-26-23(33)34-2/h3-4,7-8,11-14,16H,5-6,10H2,1-2H3,(H,25,28)(H,26,33)
• InChIKey: MSLSRFSLIKLGSZ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 135.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.50
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

The IUPAC name of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (CID 146367213) is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

What is the SMILES notation for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

The canonical SMILES for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C)nn2)C1.

What is the InChIKey of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

The InChIKey is MSLSRFSLIKLGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O2/c1-31-13-21(29-30-31)18-12-25-20(22-4-3-17-7-15(9-24)11-27-32(17)22)8-19(18)28-16-5-14(6-16)10-26-23(33)34-2/h3-4,7-8,11-14,16H,5-6,10H2,1-2H3,(H,25,28)(H,26,33).

What are the key properties of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 457.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 146367213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).