tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;4-(2,4-difluorophenyl)-2-piperidin-4-yl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazole

C49H52F4N12O2S2 — CID 158735569

About tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;4-(2,4-difluorophenyl)-2-piperidin-4-yl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazole

tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;4-(2,4-difluorophenyl)-2-piperidin-4-yl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazole (PubChem CID 158735569) has the molecular formula C49H52F4N12O2S2 and a molecular weight of 981.16 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;4-(2,4-difluorophenyl)-2-piperidin-4-yl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazole.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;4-(2,4-difluorophenyl)-2-piperidin-4-yl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazole
• PubChem CID: 158735569
• Molecular Formula: C49H52F4N12O2S2
• Molecular Weight: 981.16 g/mol
• Exact Mass: 980.37
• IUPAC Name: tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;4-(2,4-difluorophenyl)-2-piperidin-4-yl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazole
• SMILES: CC(C)c1nnc2ccc(-c3sc(C4CCN(C(=O)OC(C)(C)C)CC4)nc3-c3ccc(F)cc3F)nn12.CC(C)c1nnc2ccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3F)nn12
• InChI: InChI=1S/C27H30F2N6O2S.C22H22F2N6S/c1-15(2)24-32-31-21-9-8-20(33-35(21)24)23-22(18-7-6-17(28)14-19(18)29)30-25(38-23)16-10-12-34(13-11-16)26(36)37-27(3,4)5;1-12(2)21-28-27-18-6-5-17(29-30(18)21)20-19(15-4-3-14(23)11-16(15)24)26-22(31-20)13-7-9-25-10-8-13/h6-9,14-16H,10-13H2,1-5H3;3-6,11-13,25H,7-10H2,1-2H3
• InChIKey: ILQDCALUXMIRBH-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 153.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.16
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;4-(2,4-difluorophenyl)-2-piperidin-4-yl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazole?

The IUPAC name of tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;4-(2,4-difluorophenyl)-2-piperidin-4-yl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazole (CID 158735569) is tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;4-(2,4-difluorophenyl)-2-piperidin-4-yl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazole.

What is the SMILES notation for tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;4-(2,4-difluorophenyl)-2-piperidin-4-yl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazole?

The canonical SMILES for tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;4-(2,4-difluorophenyl)-2-piperidin-4-yl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazole is CC(C)c1nnc2ccc(-c3sc(C4CCN(C(=O)OC(C)(C)C)CC4)nc3-c3ccc(F)cc3F)nn12.CC(C)c1nnc2ccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3F)nn12.

What is the InChIKey of tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;4-(2,4-difluorophenyl)-2-piperidin-4-yl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazole?

The InChIKey is ILQDCALUXMIRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O2S.C22H22F2N6S/c1-15(2)24-32-31-21-9-8-20(33-35(21)24)23-22(18-7-6-17(28)14-19(18)29)30-25(38-23)16-10-12-34(13-11-16)26(36)37-27(3,4)5;1-12(2)21-28-27-18-6-5-17(29-30(18)21)20-19(15-4-3-14(23)11-16(15)24)26-22(31-20)13-7-9-25-10-8-13/h6-9,14-16H,10-13H2,1-5H3;3-6,11-13,25H,7-10H2,1-2H3.

What are the key properties of tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;4-(2,4-difluorophenyl)-2-piperidin-4-yl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazole?

tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;4-(2,4-difluorophenyl)-2-piperidin-4-yl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazole has a molecular weight of 981.16 g/mol, XLogP of 11.21, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;4-(2,4-difluorophenyl)-2-piperidin-4-yl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazole is sourced from PubChem (CID 158735569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).