tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate

C27H33F2N7O3 — CID 58334525

About tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate (PubChem CID 58334525) has the molecular formula C27H33F2N7O3 and a molecular weight of 541.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate
• PubChem CID: 58334525
• Molecular Formula: C27H33F2N7O3
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.26
• IUPAC Name: tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)CC1
• InChI: InChI=1S/C27H33F2N7O3/c1-27(2,3)39-26(38)31-18-10-13-34(14-11-18)25(37)32-24-16-30-22-8-9-23(33-36(22)24)35-12-4-5-21(35)19-15-17(28)6-7-20(19)29/h6-9,15-16,18,21H,4-5,10-14H2,1-3H3,(H,31,38)(H,32,37)/t21-/m1/s1
• InChIKey: VKOANYZSSDTHKF-OAQYLSRUSA-N
• XLogP: 4.87
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate (CID 58334525) is tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)CC1.

What is the InChIKey of tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate?

The InChIKey is VKOANYZSSDTHKF-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33F2N7O3/c1-27(2,3)39-26(38)31-18-10-13-34(14-11-18)25(37)32-24-16-30-22-8-9-23(33-36(22)24)35-12-4-5-21(35)19-15-17(28)6-7-20(19)29/h6-9,15-16,18,21H,4-5,10-14H2,1-3H3,(H,31,38)(H,32,37)/t21-/m1/s1.

What are the key properties of tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate has a molecular weight of 541.60 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 58334525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).