tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C34H38F4N6O5S — CID 135328056

About tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135328056) has the molecular formula C34H38F4N6O5S and a molecular weight of 718.77 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135328056
• Molecular Formula: C34H38F4N6O5S
• Molecular Weight: 718.77 g/mol
• Exact Mass: 718.26
• IUPAC Name: tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NS(=O)(=O)CC(C)C(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C34H38F4N6O5S/c1-20-10-11-23-24(12-13-26(35)28(23)43-50(46,47)19-21(2)34(36,37)38)29(20)48-30-25(9-6-15-39-30)27-14-16-40-31(42-27)41-22-8-7-17-44(18-22)32(45)49-33(3,4)5/h6,9-16,21-22,43H,7-8,17-19H2,1-5H3,(H,40,41,42)
• InChIKey: QWJXIGQCCSWQJI-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.77
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135328056) is tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NS(=O)(=O)CC(C)C(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is QWJXIGQCCSWQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F4N6O5S/c1-20-10-11-23-24(12-13-26(35)28(23)43-50(46,47)19-21(2)34(36,37)38)29(20)48-30-25(9-6-15-39-30)27-14-16-40-31(42-27)41-22-8-7-17-44(18-22)32(45)49-33(3,4)5/h6,9-16,21-22,43H,7-8,17-19H2,1-5H3,(H,40,41,42).

What are the key properties of tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 718.77 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135328056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).