tert-butyl N-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]methyl]carbamate

C30H35FN8O2 — CID 159917666

About tert-butyl N-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]methyl]carbamate

tert-butyl N-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]methyl]carbamate (PubChem CID 159917666) has the molecular formula C30H35FN8O2 and a molecular weight of 558.66 g/mol. Its IUPAC name is tert-butyl N-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]methyl]carbamate
• PubChem CID: 159917666
• Molecular Formula: C30H35FN8O2
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.29
• IUPAC Name: tert-butyl N-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCNC1CN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1
• InChI: InChI=1S/C30H35FN8O2/c1-30(2,3)41-29(40)34-19-33-22-17-37(18-22)27-11-5-9-23(35-27)25-16-32-26-12-13-28(36-39(25)26)38-14-6-10-24(38)20-7-4-8-21(31)15-20/h4-5,7-9,11-13,15-16,22,24,33H,6,10,14,17-19H2,1-3H3,(H,34,40)/t24-/m1/s1
• InChIKey: OFBOIEDPSPPFPG-XMMPIXPASA-N
• XLogP: 4.53
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]methyl]carbamate?

The IUPAC name of tert-butyl N-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]methyl]carbamate (CID 159917666) is tert-butyl N-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]methyl]carbamate is CC(C)(C)OC(=O)NCNC1CN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1.

What is the InChIKey of tert-butyl N-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]methyl]carbamate?

The InChIKey is OFBOIEDPSPPFPG-XMMPIXPASA-N. The full InChI is InChI=1S/C30H35FN8O2/c1-30(2,3)41-29(40)34-19-33-22-17-37(18-22)27-11-5-9-23(35-27)25-16-32-26-12-13-28(36-39(25)26)38-14-6-10-24(38)20-7-4-8-21(31)15-20/h4-5,7-9,11-13,15-16,22,24,33H,6,10,14,17-19H2,1-3H3,(H,34,40)/t24-/m1/s1.

What are the key properties of tert-butyl N-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]methyl]carbamate?

tert-butyl N-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]methyl]carbamate has a molecular weight of 558.66 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]methyl]carbamate is sourced from PubChem (CID 159917666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).