tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C29H35FN8O4 — CID 164537117

About tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 164537117) has the molecular formula C29H35FN8O4 and a molecular weight of 578.65 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 164537117
• Molecular Formula: C29H35FN8O4
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.28
• IUPAC Name: tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
• SMILES: COc1cc2ncc(-c3cccc(N[C@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4F)n3)n2nc1-c1cnn(C2CCCCO2)c1
• InChI: InChI=1S/C29H35FN8O4/c1-29(2,3)42-28(39)36-16-19(30)21(17-36)34-24-9-7-8-20(33-24)22-14-31-25-12-23(40-4)27(35-38(22)25)18-13-32-37(15-18)26-10-5-6-11-41-26/h7-9,12-15,19,21,26H,5-6,10-11,16-17H2,1-4H3,(H,33,34)/t19-,21-,26?/m0/s1
• InChIKey: MTFMSPWTXIHYFQ-GOADRSPRSA-N
• XLogP: 4.73
• TPSA: 120.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 164537117) is tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is COc1cc2ncc(-c3cccc(N[C@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4F)n3)n2nc1-c1cnn(C2CCCCO2)c1.

What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is MTFMSPWTXIHYFQ-GOADRSPRSA-N. The full InChI is InChI=1S/C29H35FN8O4/c1-29(2,3)42-28(39)36-16-19(30)21(17-36)34-24-9-7-8-20(33-24)22-14-31-25-12-23(40-4)27(35-38(22)25)18-13-32-37(15-18)26-10-5-6-11-41-26/h7-9,12-15,19,21,26H,5-6,10-11,16-17H2,1-4H3,(H,33,34)/t19-,21-,26?/m0/s1.

What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 578.65 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164537117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).