tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate

C28H29F2N7O2S — CID 163289217

About tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 163289217) has the molecular formula C28H29F2N7O2S and a molecular weight of 565.65 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate
• PubChem CID: 163289217
• Molecular Formula: C28H29F2N7O2S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.21
• IUPAC Name: tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate
• SMILES: CCc1nn2cc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc2c1Nc1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C28H29F2N7O2S/c1-5-20-25(33-26-32-24(23(15-31)40-26)17-6-8-18(29)9-7-17)22-14-21(19(30)16-37(22)34-20)35-10-12-36(13-11-35)27(38)39-28(2,3)4/h6-9,14,16H,5,10-13H2,1-4H3,(H,32,33)
• InChIKey: IEFRSZDYWMQTDE-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 98.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
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]amino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate (CID 163289217) is tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-6-fluoropyrazolo[1,5-a]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]amino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate is CCc1nn2cc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc2c1Nc1nc(-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]amino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate?

The InChIKey is IEFRSZDYWMQTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O2S/c1-5-20-25(33-26-32-24(23(15-31)40-26)17-6-8-18(29)9-7-17)22-14-21(19(30)16-37(22)34-20)35-10-12-36(13-11-35)27(38)39-28(2,3)4/h6-9,14,16H,5,10-13H2,1-4H3,(H,32,33).

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

tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 565.65 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 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]amino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 163289217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).