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

C31H36N8O4 — CID 139316156

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

methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-(cyclopropanecarbonylamino)cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (PubChem CID 139316156) has the molecular formula C31H36N8O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-(cyclopropanecarbonylamino)cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-(cyclopropanecarbonylamino)cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
• PubChem CID: 139316156
• Molecular Formula: C31H36N8O4
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.29
• IUPAC Name: methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-(cyclopropanecarbonylamino)cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
• SMILES: COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC2CCC(NC(=O)C3CC3)CC2)C1
• InChI: InChI=1S/C31H36N8O4/c1-43-31(42)34-15-18-10-23(11-18)36-26-13-27(28-9-8-24-12-19(14-32)16-35-39(24)28)33-17-25(26)30(41)38-22-6-4-21(5-7-22)37-29(40)20-2-3-20/h8-9,12-13,16-18,20-23H,2-7,10-11,15H2,1H3,(H,33,36)(H,34,42)(H,37,40)(H,38,41)
• InChIKey: KQHSEHFPMOSDNT-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 162.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-(cyclopropanecarbonylamino)cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (CID 139316156) is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-(cyclopropanecarbonylamino)cyclohexyl]carbamoyl]-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-[[4-(cyclopropanecarbonylamino)cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

The canonical SMILES for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-(cyclopropanecarbonylamino)cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC2CCC(NC(=O)C3CC3)CC2)C1.

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

The InChIKey is KQHSEHFPMOSDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O4/c1-43-31(42)34-15-18-10-23(11-18)36-26-13-27(28-9-8-24-12-19(14-32)16-35-39(24)28)33-17-25(26)30(41)38-22-6-4-21(5-7-22)37-29(40)20-2-3-20/h8-9,12-13,16-18,20-23H,2-7,10-11,15H2,1H3,(H,33,36)(H,34,42)(H,37,40)(H,38,41).

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

methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[4-(cyclopropanecarbonylamino)cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 584.68 g/mol, XLogP of 3.38, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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-[[4-(cyclopropanecarbonylamino)cyclohexyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 139316156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).