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

C23H21F2N9O2 — CID 146367269

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

methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (PubChem CID 146367269) has the molecular formula C23H21F2N9O2 and a molecular weight of 493.48 g/mol. Its IUPAC name is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-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-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
• PubChem CID: 146367269
• Molecular Formula: C23H21F2N9O2
• Molecular Weight: 493.48 g/mol
• Exact Mass: 493.18
• IUPAC Name: methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
• SMILES: COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C(F)F)nn2)C1
• InChI: InChI=1S/C23H21F2N9O2/c1-36-23(35)28-9-13-4-15(5-13)30-18-7-19(21-3-2-16-6-14(8-26)10-29-34(16)21)27-11-17(18)20-12-33(22(24)25)32-31-20/h2-3,6-7,10-13,15,22H,4-5,9H2,1H3,(H,27,30)(H,28,35)
• InChIKey: UAJGIELGRVKLTJ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 135.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.48
LogP ≤ 5	3.47
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-(difluoromethyl)triazol-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-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (CID 146367269) is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-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-(difluoromethyl)triazol-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-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C(F)F)nn2)C1.

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

The InChIKey is UAJGIELGRVKLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N9O2/c1-36-23(35)28-9-13-4-15(5-13)30-18-7-19(21-3-2-16-6-14(8-26)10-29-34(16)21)27-11-17(18)20-12-33(22(24)25)32-31-20/h2-3,6-7,10-13,15,22H,4-5,9H2,1H3,(H,27,30)(H,28,35).

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

methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 493.48 g/mol, XLogP of 3.47, 7 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-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 146367269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).