tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C28H32F4N6O5S — CID 156701920

About tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 156701920) has the molecular formula C28H32F4N6O5S and a molecular weight of 640.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 156701920
• Molecular Formula: C28H32F4N6O5S
• Molecular Weight: 640.66 g/mol
• Exact Mass: 640.21
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](Nc2nccc(-c3cccnc3Oc3ccc(NS(=O)(=O)CCC(F)(F)F)c(F)c3)n2)C1
• InChI: InChI=1S/C28H32F4N6O5S/c1-27(2,3)43-26(39)38-14-5-6-18(17-38)35-25-34-13-10-22(36-25)20-7-4-12-33-24(20)42-19-8-9-23(21(29)16-19)37-44(40,41)15-11-28(30,31)32/h4,7-10,12-13,16,18,37H,5-6,11,14-15,17H2,1-3H3,(H,34,35,36)/t18-/m0/s1
• InChIKey: VBYNHLRUQVJXOX-SFHVURJKSA-N
• XLogP: 5.98
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 156701920) is tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2nccc(-c3cccnc3Oc3ccc(NS(=O)(=O)CCC(F)(F)F)c(F)c3)n2)C1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is VBYNHLRUQVJXOX-SFHVURJKSA-N. The full InChI is InChI=1S/C28H32F4N6O5S/c1-27(2,3)43-26(39)38-14-5-6-18(17-38)35-25-34-13-10-22(36-25)20-7-4-12-33-24(20)42-19-8-9-23(21(29)16-19)37-44(40,41)15-11-28(30,31)32/h4,7-10,12-13,16,18,37H,5-6,11,14-15,17H2,1-3H3,(H,34,35,36)/t18-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 640.66 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 156701920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).