tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate

C33H34F3N7O4S2 — CID 162491568

About tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate

tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate (PubChem CID 162491568) has the molecular formula C33H34F3N7O4S2 and a molecular weight of 713.81 g/mol. Its IUPAC name is tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate
• PubChem CID: 162491568
• Molecular Formula: C33H34F3N7O4S2
• Molecular Weight: 713.81 g/mol
• Exact Mass: 713.21
• IUPAC Name: tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate
• SMILES: CC1(C)C[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(-c5nccs5)ccc34)n2)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C33H34F3N7O4S2/c1-31(2,3)47-30(44)42-17-20(15-32(4,5)19-42)39-29-38-16-24(33(34,35)36)26(41-29)23-18-43(49(45,46)21-9-7-6-8-10-21)27-22(23)11-12-25(40-27)28-37-13-14-48-28/h6-14,16,18,20H,15,17,19H2,1-5H3,(H,38,39,41)/t20-/m0/s1
• InChIKey: XPTKCBHLUYZIPK-FQEVSTJZSA-N
• XLogP: 7.32
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.81
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate (CID 162491568) is tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate is CC1(C)C[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(-c5nccs5)ccc34)n2)CN(C(=O)OC(C)(C)C)C1.

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

The InChIKey is XPTKCBHLUYZIPK-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H34F3N7O4S2/c1-31(2,3)47-30(44)42-17-20(15-32(4,5)19-42)39-29-38-16-24(33(34,35)36)26(41-29)23-18-43(49(45,46)21-9-7-6-8-10-21)27-22(23)11-12-25(40-27)28-37-13-14-48-28/h6-14,16,18,20H,15,17,19H2,1-5H3,(H,38,39,41)/t20-/m0/s1.

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

tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate has a molecular weight of 713.81 g/mol, XLogP of 7.32, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 162491568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).