tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate

C30H31FN8O2S3 — CID 89432442

About tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate (PubChem CID 89432442) has the molecular formula C30H31FN8O2S3 and a molecular weight of 650.83 g/mol. Its IUPAC name is tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate
• PubChem CID: 89432442
• Molecular Formula: C30H31FN8O2S3
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.17
• IUPAC Name: tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate
• SMILES: Cc1cc(Sc2cnc(Nc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)ns3)c(Sc3ccc(F)cc3)c2)n2nccc2n1
• InChI: InChI=1S/C30H31FN8O2S3/c1-18-15-25(39-24(34-18)9-12-33-39)43-22-16-23(42-21-7-5-20(31)6-8-21)27(32-17-22)36-28-35-26(37-44-28)19-10-13-38(14-11-19)29(40)41-30(2,3)4/h5-9,12,15-17,19H,10-11,13-14H2,1-4H3,(H,32,35,36,37)
• InChIKey: DQAYGODJKYPDBN-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 110.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate (CID 89432442) is tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate is Cc1cc(Sc2cnc(Nc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)ns3)c(Sc3ccc(F)cc3)c2)n2nccc2n1.

What is the InChIKey of tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate?

The InChIKey is DQAYGODJKYPDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O2S3/c1-18-15-25(39-24(34-18)9-12-33-39)43-22-16-23(42-21-7-5-20(31)6-8-21)27(32-17-22)36-28-35-26(37-44-28)19-10-13-38(14-11-19)29(40)41-30(2,3)4/h5-9,12,15-17,19H,10-11,13-14H2,1-4H3,(H,32,35,36,37).

What are the key properties of tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate has a molecular weight of 650.83 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 89432442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).