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

C33H40FN7O2S — CID 130283102

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

2-methylhexan-2-yl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate (PubChem CID 130283102) has the molecular formula C33H40FN7O2S and a molecular weight of 617.80 g/mol. Its IUPAC name is 2-methylhexan-2-yl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylhexan-2-yl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate
• PubChem CID: 130283102
• Molecular Formula: C33H40FN7O2S
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.29
• IUPAC Name: 2-methylhexan-2-yl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate
• SMILES: CCCCC(C)(C)OC(=O)N1CCN(c2cc(C)c3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)n3c2)CC1
• InChI: InChI=1S/C33H40FN7O2S/c1-7-9-14-33(4,5)43-32(42)40-17-15-39(16-18-40)25-19-22(3)29-36-26(8-2)30(41(29)21-25)38(6)31-37-28(27(20-35)44-31)23-10-12-24(34)13-11-23/h10-13,19,21H,7-9,14-18H2,1-6H3
• InChIKey: DNPLMGWUMAUHRM-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 90.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.80
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-methylhexan-2-yl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate (CID 130283102) is 2-methylhexan-2-yl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate.

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

The canonical SMILES for 2-methylhexan-2-yl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate is CCCCC(C)(C)OC(=O)N1CCN(c2cc(C)c3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)n3c2)CC1.

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

The InChIKey is DNPLMGWUMAUHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN7O2S/c1-7-9-14-33(4,5)43-32(42)40-17-15-39(16-18-40)25-19-22(3)29-36-26(8-2)30(41(29)21-25)38(6)31-37-28(27(20-35)44-31)23-10-12-24(34)13-11-23/h10-13,19,21H,7-9,14-18H2,1-6H3.

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

2-methylhexan-2-yl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate has a molecular weight of 617.80 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylhexan-2-yl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 130283102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).