tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C35H38F3N7O5S — CID 164544543

About tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 164544543) has the molecular formula C35H38F3N7O5S and a molecular weight of 725.79 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 164544543
• Molecular Formula: C35H38F3N7O5S
• Molecular Weight: 725.79 g/mol
• Exact Mass: 725.26
• IUPAC Name: tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(N5CC6CCC5CC6=O)ccc34)n2)C1
• InChI: InChI=1S/C35H38F3N7O5S/c1-34(2,3)50-33(47)43-15-7-8-22(19-43)40-32-39-17-27(35(36,37)38)30(42-32)26-20-45(51(48,49)24-9-5-4-6-10-24)31-25(26)13-14-29(41-31)44-18-21-11-12-23(44)16-28(21)46/h4-6,9-10,13-14,17,20-23H,7-8,11-12,15-16,18-19H2,1-3H3,(H,39,40,42)/t21?,22-,23?/m0/s1
• InChIKey: RFIHRBANUXKORN-KOENEWCDSA-N
• XLogP: 6.12
• TPSA: 139.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.79
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 164544543) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(N5CC6CCC5CC6=O)ccc34)n2)C1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is RFIHRBANUXKORN-KOENEWCDSA-N. The full InChI is InChI=1S/C35H38F3N7O5S/c1-34(2,3)50-33(47)43-15-7-8-22(19-43)40-32-39-17-27(35(36,37)38)30(42-32)26-20-45(51(48,49)24-9-5-4-6-10-24)31-25(26)13-14-29(41-31)44-18-21-11-12-23(44)16-28(21)46/h4-6,9-10,13-14,17,20-23H,7-8,11-12,15-16,18-19H2,1-3H3,(H,39,40,42)/t21?,22-,23?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 725.79 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 164544543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).