tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate

C31H35FN6O2S — CID 138674211

About tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate (PubChem CID 138674211) has the molecular formula C31H35FN6O2S and a molecular weight of 574.73 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
• PubChem CID: 138674211
• Molecular Formula: C31H35FN6O2S
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.25
• IUPAC Name: tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
• SMILES: CCc1nc2c(C)cc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1NCc1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C31H35FN6O2S/c1-6-24-29(34-17-26-36-27(25(16-33)41-26)21-7-9-23(32)10-8-21)38-18-22(15-19(2)28(38)35-24)20-11-13-37(14-12-20)30(39)40-31(3,4)5/h7-10,15,18,20,34H,6,11-14,17H2,1-5H3
• InChIKey: ZNSSWZGNQDPRQT-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 95.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate (CID 138674211) is tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate is CCc1nc2c(C)cc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1NCc1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?

The InChIKey is ZNSSWZGNQDPRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O2S/c1-6-24-29(34-17-26-36-27(25(16-33)41-26)21-7-9-23(32)10-8-21)38-18-22(15-19(2)28(38)35-24)20-11-13-37(14-12-20)30(39)40-31(3,4)5/h7-10,15,18,20,34H,6,11-14,17H2,1-5H3.

What are the key properties of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate has a molecular weight of 574.73 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138674211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).