tert-butyl 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C33H40FN7O3S — CID 78426134

About tert-butyl 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 78426134) has the molecular formula C33H40FN7O3S and a molecular weight of 633.79 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 78426134
• Molecular Formula: C33H40FN7O3S
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.29
• IUPAC Name: tert-butyl 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: CCc1nc2ccc(N3CCN(C(=O)C4CCN(C(=O)OC(C)(C)C)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C33H40FN7O3S/c1-6-26-29(37(5)31-36-27(21-45-31)22-7-9-24(34)10-8-22)41-20-25(11-12-28(41)35-26)38-15-17-39(18-16-38)30(42)23-13-14-40(19-23)32(43)44-33(2,3)4/h7-12,20-21,23H,6,13-19H2,1-5H3
• InChIKey: ZFMHBCXKJHMOOC-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 86.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 78426134) is tert-butyl 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is CCc1nc2ccc(N3CCN(C(=O)C4CCN(C(=O)OC(C)(C)C)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

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

The InChIKey is ZFMHBCXKJHMOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN7O3S/c1-6-26-29(37(5)31-36-27(21-45-31)22-7-9-24(34)10-8-22)41-20-25(11-12-28(41)35-26)38-15-17-39(18-16-38)30(42)23-13-14-40(19-23)32(43)44-33(2,3)4/h7-12,20-21,23H,6,13-19H2,1-5H3.

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

tert-butyl 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 633.79 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 78426134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).