tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate

C30H33FN6O2S — CID 90420652

About tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate (PubChem CID 90420652) has the molecular formula C30H33FN6O2S and a molecular weight of 560.70 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
• PubChem CID: 90420652
• Molecular Formula: C30H33FN6O2S
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.24
• IUPAC Name: tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
• SMILES: CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC#N)nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn12
• InChI: InChI=1S/C30H33FN6O2S/c1-30(2,3)39-29(38)36-16-13-20(14-17-36)22-9-12-26-33-24(6-5-15-32)27(37(26)18-22)35(4)28-34-25(19-40-28)21-7-10-23(31)11-8-21/h7-12,18-20H,5-6,13-14,16-17H2,1-4H3
• InChIKey: VFPXJIDOSVVFDQ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 86.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate (CID 90420652) is tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate is CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC#N)nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn12.

What is the InChIKey of tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?

The InChIKey is VFPXJIDOSVVFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O2S/c1-30(2,3)39-29(38)36-16-13-20(14-17-36)22-9-12-26-33-24(6-5-15-32)27(37(26)18-22)35(4)28-34-25(19-40-28)21-7-10-23(31)11-8-21/h7-12,18-20H,5-6,13-14,16-17H2,1-4H3.

What are the key properties of tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?

tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate has a molecular weight of 560.70 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90420652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).