Tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C₃₃H₃₃F₄N₇O₅S — CID 139331596

About Tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

Tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 139331596) has the molecular formula C₃₃H₃₃F₄N₇O₅S and a molecular weight of 715.73 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 139331596
• Molecular Formula: C₃₃H₃₃F₄N₇O₅S
• Molecular Weight: 715.73 g/mol
• Exact Mass: 715.22
• IUPAC Name: tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1noc(C)c1-c1nc2c(cc1F)c(-c1nc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncc1C(F)(F)F)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H33F4N7O5S/c1-18-26(19(2)49-42-18)28-25(34)14-22-23(17-44(29(22)40-28)50(46,47)21-11-7-6-8-12-21)27-24(33(35,36)37)15-38-30(41-27)39-20-10-9-13-43(16-20)31(45)48-32(3,4)5/h6-8,11-12,14-15,17,20H,9-10,13,16H2,1-5H3,(H,38,39,41)/t20-/m0/s1
• InChIKey: YUOISZFQYHDOMO-FQEVSTJZSA-N
• XLogP: 6.97
• TPSA: 145.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.73
LogP ≤ 5	6.97
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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 139331596) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1noc(C)c1-c1nc2c(cc1F)c(-c1nc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncc1C(F)(F)F)cn2S(=O)(=O)c1ccccc1.

What is the InChIKey of Tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is YUOISZFQYHDOMO-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H33F4N7O5S/c1-18-26(19(2)49-42-18)28-25(34)14-22-23(17-44(29(22)40-28)50(46,47)21-11-7-6-8-12-21)27-24(33(35,36)37)15-38-30(41-27)39-20-10-9-13-43(16-20)31(45)48-32(3,4)5/h6-8,11-12,14-15,17,20H,9-10,13,16H2,1-5H3,(H,38,39,41)/t20-/m0/s1.

What are the key properties of Tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

Tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 715.73 g/mol, XLogP of 6.97, 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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139331596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139331596 — identifiers, structure, computed properties (public domain)

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