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

C28H28ClF3N6O4S — CID 164544539

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

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 164544539) has the molecular formula C28H28ClF3N6O4S and a molecular weight of 637.08 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-chloropyrrolo[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-chloropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 164544539
• Molecular Formula: C28H28ClF3N6O4S
• Molecular Weight: 637.08 g/mol
• Exact Mass: 636.15
• IUPAC Name: tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-chloropyrrolo[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(Cl)ccc34)n2)C1
• InChI: InChI=1S/C28H28ClF3N6O4S/c1-27(2,3)42-26(39)37-13-7-8-17(15-37)34-25-33-14-21(28(30,31)32)23(36-25)20-16-38(24-19(20)11-12-22(29)35-24)43(40,41)18-9-5-4-6-10-18/h4-6,9-12,14,16-17H,7-8,13,15H2,1-3H3,(H,33,34,36)/t17-/m0/s1
• InChIKey: JOHMFIHVNBWLIQ-KRWDZBQOSA-N
• XLogP: 6.21
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.08
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-chloropyrrolo[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-chloropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 164544539) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-chloropyrrolo[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-chloropyrrolo[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-chloropyrrolo[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(Cl)ccc34)n2)C1.

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

The InChIKey is JOHMFIHVNBWLIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H28ClF3N6O4S/c1-27(2,3)42-26(39)37-13-7-8-17(15-37)34-25-33-14-21(28(30,31)32)23(36-25)20-16-38(24-19(20)11-12-22(29)35-24)43(40,41)18-9-5-4-6-10-18/h4-6,9-12,14,16-17H,7-8,13,15H2,1-3H3,(H,33,34,36)/t17-/m0/s1.

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

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 637.08 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 164544539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).