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

C25H29F2N7O3 — CID 45274021

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

tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]azetidin-3-yl]carbamate (PubChem CID 45274021) has the molecular formula C25H29F2N7O3 and a molecular weight of 513.55 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]azetidin-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]azetidin-3-yl]carbamate
• PubChem CID: 45274021
• Molecular Formula: C25H29F2N7O3
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.23
• IUPAC Name: tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]azetidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)C1
• InChI: InChI=1S/C25H29F2N7O3/c1-25(2,3)37-24(36)29-16-13-32(14-16)23(35)30-22-12-28-20-8-9-21(31-34(20)22)33-10-4-5-19(33)17-11-15(26)6-7-18(17)27/h6-9,11-12,16,19H,4-5,10,13-14H2,1-3H3,(H,29,36)(H,30,35)/t19-/m1/s1
• InChIKey: SWJIQPPGWGNTMW-LJQANCHMSA-N
• XLogP: 4.09
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.09
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]azetidin-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]azetidin-3-yl]carbamate (CID 45274021) is tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]azetidin-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]azetidin-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]azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(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]azetidin-3-yl]carbamate?

The InChIKey is SWJIQPPGWGNTMW-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29F2N7O3/c1-25(2,3)37-24(36)29-16-13-32(14-16)23(35)30-22-12-28-20-8-9-21(31-34(20)22)33-10-4-5-19(33)17-11-15(26)6-7-18(17)27/h6-9,11-12,16,19H,4-5,10,13-14H2,1-3H3,(H,29,36)(H,30,35)/t19-/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]azetidin-3-yl]carbamate?

tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]azetidin-3-yl]carbamate has a molecular weight of 513.55 g/mol, XLogP of 4.09, 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]azetidin-3-yl]carbamate is sourced from PubChem (CID 45274021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).