tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate

C30H32F5N5O4 — CID 87108248

About tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 87108248) has the molecular formula C30H32F5N5O4 and a molecular weight of 621.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 87108248
• Molecular Formula: C30H32F5N5O4
• Molecular Weight: 621.61 g/mol
• Exact Mass: 621.24
• IUPAC Name: tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1COc1cc(NC(=O)c2cccnc2NCc2ccncc2)ccc1C(F)(F)C(F)(F)F
• InChI: InChI=1S/C30H32F5N5O4/c1-28(2,3)44-27(42)40-15-5-6-21(40)18-43-24-16-20(8-9-23(24)29(31,32)30(33,34)35)39-26(41)22-7-4-12-37-25(22)38-17-19-10-13-36-14-11-19/h4,7-14,16,21H,5-6,15,17-18H2,1-3H3,(H,37,38)(H,39,41)/t21-/m0/s1
• InChIKey: NIKQRARLBRMZAI-NRFANRHFSA-N
• XLogP: 6.77
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.61
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate (CID 87108248) is tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COc1cc(NC(=O)c2cccnc2NCc2ccncc2)ccc1C(F)(F)C(F)(F)F.

What is the InChIKey of tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate?

The InChIKey is NIKQRARLBRMZAI-NRFANRHFSA-N. The full InChI is InChI=1S/C30H32F5N5O4/c1-28(2,3)44-27(42)40-15-5-6-21(40)18-43-24-16-20(8-9-23(24)29(31,32)30(33,34)35)39-26(41)22-7-4-12-37-25(22)38-17-19-10-13-36-14-11-19/h4,7-14,16,21H,5-6,15,17-18H2,1-3H3,(H,37,38)(H,39,41)/t21-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 621.61 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87108248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).