[(1S)-2,2-difluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C21H22F2N6O — CID 164572759

About [(1S)-2,2-difluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

[(1S)-2,2-difluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 164572759) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is [(1S)-2,2-difluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-2,2-difluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 164572759
• Molecular Formula: C21H22F2N6O
• Molecular Weight: 412.44 g/mol
• Exact Mass: 412.18
• IUPAC Name: [(1S)-2,2-difluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: Cn1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)[C@@H]4CC4(F)F)ccnn3c2)cn1
• InChI: InChI=1S/C21H22F2N6O/c1-26-9-14(8-25-26)13-6-19-18(4-5-24-28(19)10-13)27-11-15-2-3-16(12-27)29(15)20(30)17-7-21(17,22)23/h4-6,8-10,15-17H,2-3,7,11-12H2,1H3/t15?,16?,17-/m0/s1
• InChIKey: WZJIVMCLVPKPHR-JCYILVPMSA-N
• XLogP: 2.57
• TPSA: 58.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.44
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-difluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of [(1S)-2,2-difluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 164572759) is [(1S)-2,2-difluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

What is the SMILES notation for [(1S)-2,2-difluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The canonical SMILES for [(1S)-2,2-difluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cn1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)[C@@H]4CC4(F)F)ccnn3c2)cn1.

What is the InChIKey of [(1S)-2,2-difluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The InChIKey is WZJIVMCLVPKPHR-JCYILVPMSA-N. The full InChI is InChI=1S/C21H22F2N6O/c1-26-9-14(8-25-26)13-6-19-18(4-5-24-28(19)10-13)27-11-15-2-3-16(12-27)29(15)20(30)17-7-21(17,22)23/h4-6,8-10,15-17H,2-3,7,11-12H2,1H3/t15?,16?,17-/m0/s1.

What are the key properties of [(1S)-2,2-difluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

[(1S)-2,2-difluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 412.44 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2,2-difluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 164572759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).