tert-butyl (3S)-3-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]pyrrolidine-1-carboxylate

C28H30N8O2S — CID 117094784

About tert-butyl (3S)-3-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 117094784) has the molecular formula C28H30N8O2S and a molecular weight of 542.67 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 117094784
• Molecular Formula: C28H30N8O2S
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.22
• IUPAC Name: tert-butyl (3S)-3-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]pyrrolidine-1-carboxylate
• SMILES: Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N[C@H]6CCN(C(=O)OC(C)(C)C)C6)cc5c4)n3c2)cn1
• InChI: InChI=1S/C28H30N8O2S/c1-28(2,3)38-27(37)35-10-9-21(17-35)31-22-11-19-12-23(6-7-24(19)29-14-22)39-26-33-32-25-8-5-18(16-36(25)26)20-13-30-34(4)15-20/h5-8,11-16,21,31H,9-10,17H2,1-4H3/t21-/m0/s1
• InChIKey: AZERYWSLBRJIOD-NRFANRHFSA-N
• XLogP: 5.25
• TPSA: 102.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]pyrrolidine-1-carboxylate (CID 117094784) is tert-butyl (3S)-3-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]pyrrolidine-1-carboxylate is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N[C@H]6CCN(C(=O)OC(C)(C)C)C6)cc5c4)n3c2)cn1.

What is the InChIKey of tert-butyl (3S)-3-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is AZERYWSLBRJIOD-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30N8O2S/c1-28(2,3)38-27(37)35-10-9-21(17-35)31-22-11-19-12-23(6-7-24(19)29-14-22)39-26-33-32-25-8-5-18(16-36(25)26)20-13-30-34(4)15-20/h5-8,11-16,21,31H,9-10,17H2,1-4H3/t21-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 542.67 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 117094784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).