Tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate

C₂₉H₃₁FN₆O₃S — CID 155316805

About Tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate

Tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 155316805) has the molecular formula C₂₉H₃₁FN₆O₃S and a molecular weight of 562.67 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
• PubChem CID: 155316805
• Molecular Formula: C₂₉H₃₁FN₆O₃S
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.22
• IUPAC Name: tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
• SMILES: CCc1oc2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C29H31FN6O3S/c1-6-22-25(34(5)27-33-24(23(16-31)40-27)18-7-9-19(30)10-8-18)21-15-20(17-32-26(21)38-22)35-11-13-36(14-12-35)28(37)39-29(2,3)4/h7-10,15,17H,6,11-14H2,1-5H3
• InChIKey: HXBKVSABKGSSBV-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 98.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?

The IUPAC name of Tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (CID 155316805) is tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is CCc1oc2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2c1N(C)c1nc(-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-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?

The InChIKey is HXBKVSABKGSSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3S/c1-6-22-25(34(5)27-33-24(23(16-31)40-27)18-7-9-19(30)10-8-18)21-15-20(17-32-26(21)38-22)35-11-13-36(14-12-35)28(37)39-29(2,3)4/h7-10,15,17H,6,11-14H2,1-5H3.

What are the key properties of Tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?

Tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155316805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155316805 — identifiers, structure, computed properties (public domain)

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