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

C26H31F2N7O3 — CID 45274022

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

tert-butyl 4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperazine-1-carboxylate (PubChem CID 45274022) has the molecular formula C26H31F2N7O3 and a molecular weight of 527.58 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperazine-1-carboxylate
• PubChem CID: 45274022
• Molecular Formula: C26H31F2N7O3
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.25
• IUPAC Name: tert-butyl 4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)CC1
• InChI: InChI=1S/C26H31F2N7O3/c1-26(2,3)38-25(37)33-13-11-32(12-14-33)24(36)30-23-16-29-21-8-9-22(31-35(21)23)34-10-4-5-20(34)18-15-17(27)6-7-19(18)28/h6-9,15-16,20H,4-5,10-14H2,1-3H3,(H,30,36)/t20-/m1/s1
• InChIKey: WIEBBBIZJOGRCE-HXUWFJFHSA-N
• XLogP: 4.43
• TPSA: 95.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperazine-1-carboxylate (CID 45274022) is tert-butyl 4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)CC1.

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

The InChIKey is WIEBBBIZJOGRCE-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31F2N7O3/c1-26(2,3)38-25(37)33-13-11-32(12-14-33)24(36)30-23-16-29-21-8-9-22(31-35(21)23)34-10-4-5-20(34)18-15-17(27)6-7-19(18)28/h6-9,15-16,20H,4-5,10-14H2,1-3H3,(H,30,36)/t20-/m1/s1.

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

tert-butyl 4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 527.58 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 45274022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).