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

C27H33F2N7O3 — CID 45274051

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

tert-butyl (2R)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate (PubChem CID 45274051) has the molecular formula C27H33F2N7O3 and a molecular weight of 541.60 g/mol. Its IUPAC name is tert-butyl (2R)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 45274051
• Molecular Formula: C27H33F2N7O3
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.26
• IUPAC Name: tert-butyl (2R)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H33F2N7O3/c1-17-16-33(12-13-34(17)26(38)39-27(2,3)4)25(37)31-24-15-30-22-9-10-23(32-36(22)24)35-11-5-6-21(35)19-14-18(28)7-8-20(19)29/h7-10,14-15,17,21H,5-6,11-13,16H2,1-4H3,(H,31,37)/t17-,21-/m1/s1
• InChIKey: DRBCXNCIJRRAQF-DYESRHJHSA-N
• XLogP: 4.82
• TPSA: 95.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate (CID 45274051) is tert-butyl (2R)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)CCN1C(=O)OC(C)(C)C.

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

The InChIKey is DRBCXNCIJRRAQF-DYESRHJHSA-N. The full InChI is InChI=1S/C27H33F2N7O3/c1-17-16-33(12-13-34(17)26(38)39-27(2,3)4)25(37)31-24-15-30-22-9-10-23(32-36(22)24)35-11-5-6-21(35)19-14-18(28)7-8-20(19)29/h7-10,14-15,17,21H,5-6,11-13,16H2,1-4H3,(H,31,37)/t17-,21-/m1/s1.

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

tert-butyl (2R)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 541.60 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 45274051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).