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

C27H33F2N7O3 — CID 58334502

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

tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-3-yl]carbamate (PubChem CID 58334502) 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-3-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-3-yl]carbamate
• PubChem CID: 58334502
• 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-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCCN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)C1
• InChI: InChI=1S/C27H33F2N7O3/c1-27(2,3)39-26(38)31-18-6-4-12-34(16-18)25(37)32-24-15-30-22-10-11-23(33-36(22)24)35-13-5-7-21(35)19-14-17(28)8-9-20(19)29/h8-11,14-15,18,21H,4-7,12-13,16H2,1-3H3,(H,31,38)(H,32,37)/t18?,21-/m1/s1
• InChIKey: OLQZHZDJCBKIGA-BDPMCISCSA-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-3-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-3-yl]carbamate (CID 58334502) is tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-3-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-3-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-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)C1.

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-3-yl]carbamate?

The InChIKey is OLQZHZDJCBKIGA-BDPMCISCSA-N. The full InChI is InChI=1S/C27H33F2N7O3/c1-27(2,3)39-26(38)31-18-6-4-12-34(16-18)25(37)32-24-15-30-22-10-11-23(33-36(22)24)35-13-5-7-21(35)19-14-17(28)8-9-20(19)29/h8-11,14-15,18,21H,4-7,12-13,16H2,1-3H3,(H,31,38)(H,32,37)/t18?,21-/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-3-yl]carbamate?

tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-3-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-3-yl]carbamate is sourced from PubChem (CID 58334502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).