tert-butyl (3R)-3-[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate

C35H41FN8O5 — CID 170358344

About tert-butyl (3R)-3-[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate

tert-butyl (3R)-3-[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate (PubChem CID 170358344) has the molecular formula C35H41FN8O5 and a molecular weight of 672.76 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate
• PubChem CID: 170358344
• Molecular Formula: C35H41FN8O5
• Molecular Weight: 672.76 g/mol
• Exact Mass: 672.32
• IUPAC Name: tert-butyl (3R)-3-[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate
• SMILES: C=C(F)C(=O)Nc1cccc(C(=O)Nc2cccc(CNc3nc(O[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)nc4c(C(C)C)cnn34)c2)c1
• InChI: InChI=1S/C35H41FN8O5/c1-21(2)28-19-38-44-29(28)41-33(48-27-14-9-15-43(20-27)34(47)49-35(4,5)6)42-32(44)37-18-23-10-7-12-25(16-23)40-31(46)24-11-8-13-26(17-24)39-30(45)22(3)36/h7-8,10-13,16-17,19,21,27H,3,9,14-15,18,20H2,1-2,4-6H3,(H,39,45)(H,40,46)(H,37,41,42)/t27-/m1/s1
• InChIKey: BRJDSMMGQSPKJS-HHHXNRCGSA-N
• XLogP: 6.31
• TPSA: 152.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.76
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate (CID 170358344) is tert-butyl (3R)-3-[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate is C=C(F)C(=O)Nc1cccc(C(=O)Nc2cccc(CNc3nc(O[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)nc4c(C(C)C)cnn34)c2)c1.

What is the InChIKey of tert-butyl (3R)-3-[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate?

The InChIKey is BRJDSMMGQSPKJS-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H41FN8O5/c1-21(2)28-19-38-44-29(28)41-33(48-27-14-9-15-43(20-27)34(47)49-35(4,5)6)42-32(44)37-18-23-10-7-12-25(16-23)40-31(46)24-11-8-13-26(17-24)39-30(45)22(3)36/h7-8,10-13,16-17,19,21,27H,3,9,14-15,18,20H2,1-2,4-6H3,(H,39,45)(H,40,46)(H,37,41,42)/t27-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate?

tert-butyl (3R)-3-[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate has a molecular weight of 672.76 g/mol, XLogP of 6.31, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 170358344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).