tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C34H35F3N6O4 — CID 147694406

About tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 147694406) has the molecular formula C34H35F3N6O4 and a molecular weight of 648.69 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 147694406
• Molecular Formula: C34H35F3N6O4
• Molecular Weight: 648.69 g/mol
• Exact Mass: 648.27
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NC(=O)/C=C/C(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C34H35F3N6O4/c1-21-12-13-23-24(9-5-11-26(23)41-28(44)14-16-34(35,36)37)29(21)46-30-25(10-6-17-38-30)27-15-18-39-31(42-27)40-22-8-7-19-43(20-22)32(45)47-33(2,3)4/h5-6,9-18,22H,7-8,19-20H2,1-4H3,(H,41,44)(H,39,40,42)/b16-14+/t22-/m0/s1
• InChIKey: GRPKGTCEMKLOSF-FDGLKFFFSA-N
• XLogP: 7.66
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.69
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 147694406) is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NC(=O)/C=C/C(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is GRPKGTCEMKLOSF-FDGLKFFFSA-N. The full InChI is InChI=1S/C34H35F3N6O4/c1-21-12-13-23-24(9-5-11-26(23)41-28(44)14-16-34(35,36)37)29(21)46-30-25(10-6-17-38-30)27-15-18-39-31(42-27)40-22-8-7-19-43(20-22)32(45)47-33(2,3)4/h5-6,9-18,22H,7-8,19-20H2,1-4H3,(H,41,44)(H,39,40,42)/b16-14+/t22-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 648.69 g/mol, XLogP of 7.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 147694406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).