tert-butyl 3-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C28H33F2N7O3 — CID 58334490

About tert-butyl 3-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58334490) has the molecular formula C28H33F2N7O3 and a molecular weight of 553.61 g/mol. Its IUPAC name is tert-butyl 3-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 58334490
• Molecular Formula: C28H33F2N7O3
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.26
• IUPAC Name: tert-butyl 3-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(C(=O)Nc1cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn13)C2
• InChI: InChI=1S/C28H33F2N7O3/c1-28(2,3)40-27(39)36-18-7-8-19(36)16-34(15-18)26(38)32-25-14-31-23-10-11-24(33-37(23)25)35-12-4-5-22(35)20-13-17(29)6-9-21(20)30/h6,9-11,13-14,18-19,22H,4-5,7-8,12,15-16H2,1-3H3,(H,32,38)/t18?,19?,22-/m1/s1
• InChIKey: ILYHXMXVVSLMDV-OBFZPWGMSA-N
• XLogP: 4.96
• TPSA: 95.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 58334490) is tert-butyl 3-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(C(=O)Nc1cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn13)C2.

What is the InChIKey of tert-butyl 3-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ILYHXMXVVSLMDV-OBFZPWGMSA-N. The full InChI is InChI=1S/C28H33F2N7O3/c1-28(2,3)40-27(39)36-18-7-8-19(36)16-34(15-18)26(38)32-25-14-31-23-10-11-24(33-37(23)25)35-12-4-5-22(35)20-13-17(29)6-9-21(20)30/h6,9-11,13-14,18-19,22H,4-5,7-8,12,15-16H2,1-3H3,(H,32,38)/t18?,19?,22-/m1/s1.

What are the key properties of tert-butyl 3-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 553.61 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58334490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).