(2R)-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C39H40F6N14O4 — CID 162147441

About (2R)-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]carbamoyl]pyrrolidine-1-carboxylate

(2R)-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 162147441) has the molecular formula C39H40F6N14O4 and a molecular weight of 882.83 g/mol. Its IUPAC name is (2R)-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (2R)-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 162147441
• Molecular Formula: C39H40F6N14O4
• Molecular Weight: 882.83 g/mol
• Exact Mass: 882.33
• IUPAC Name: (2R)-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1.Nc1ncc(-c2ccc3nc(NC(=O)[C@H]4CCCN4)cn3n2)cc1C(F)(F)F
• InChI: InChI=1S/C22H24F3N7O3.C17H16F3N7O/c1-21(2,3)35-20(34)31-8-4-5-15(31)19(33)29-16-11-32-17(28-16)7-6-14(30-32)12-9-13(22(23,24)25)18(26)27-10-12;18-17(19,20)10-6-9(7-23-15(10)21)11-3-4-14-24-13(8-27(14)26-11)25-16(28)12-2-1-5-22-12/h6-7,9-11,15H,4-5,8H2,1-3H3,(H2,26,27)(H,29,33);3-4,6-8,12,22H,1-2,5H2,(H2,21,23)(H,25,28)/t15-;12-/m11/s1
• InChIKey: ZKTDJYGVVHGEGT-BFHPKYLASA-N
• XLogP: 5.81
• TPSA: 237.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.83
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of (2R)-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 162147441) is (2R)-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for (2R)-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for (2R)-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1.Nc1ncc(-c2ccc3nc(NC(=O)[C@H]4CCCN4)cn3n2)cc1C(F)(F)F.

What is the InChIKey of (2R)-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is ZKTDJYGVVHGEGT-BFHPKYLASA-N. The full InChI is InChI=1S/C22H24F3N7O3.C17H16F3N7O/c1-21(2,3)35-20(34)31-8-4-5-15(31)19(33)29-16-11-32-17(28-16)7-6-14(30-32)12-9-13(22(23,24)25)18(26)27-10-12;18-17(19,20)10-6-9(7-23-15(10)21)11-3-4-14-24-13(8-27(14)26-11)25-16(28)12-2-1-5-22-12/h6-7,9-11,15H,4-5,8H2,1-3H3,(H2,26,27)(H,29,33);3-4,6-8,12,22H,1-2,5H2,(H2,21,23)(H,25,28)/t15-;12-/m11/s1.

What are the key properties of (2R)-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

(2R)-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 882.83 g/mol, XLogP of 5.81, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162147441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).