tert-butyl 4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate

C34H33F2N5O3S — CID 142728504

About tert-butyl 4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate (PubChem CID 142728504) has the molecular formula C34H33F2N5O3S and a molecular weight of 629.73 g/mol. Its IUPAC name is tert-butyl 4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate
• PubChem CID: 142728504
• Molecular Formula: C34H33F2N5O3S
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.23
• IUPAC Name: tert-butyl 4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate
• SMILES: CCc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3=O)cn2c1-c1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1F
• InChI: InChI=1S/C34H33F2N5O3S/c1-6-26-31(25-13-12-24(20(2)30(25)36)32-38-27(19-45-32)21-7-9-22(35)10-8-21)41-17-23(11-14-28(41)37-26)40-16-15-39(18-29(40)42)33(43)44-34(3,4)5/h7-14,17,19H,6,15-16,18H2,1-5H3
• InChIKey: IUDNBIIZENQKJX-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 80.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate (CID 142728504) is tert-butyl 4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate is CCc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3=O)cn2c1-c1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1F.

What is the InChIKey of tert-butyl 4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate?

The InChIKey is IUDNBIIZENQKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N5O3S/c1-6-26-31(25-13-12-24(20(2)30(25)36)32-38-27(19-45-32)21-7-9-22(35)10-8-21)41-17-23(11-14-28(41)37-26)40-16-15-39(18-29(40)42)33(43)44-34(3,4)5/h7-14,17,19H,6,15-16,18H2,1-5H3.

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

tert-butyl 4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate has a molecular weight of 629.73 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 142728504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).