tert-butyl 3-[[4-[2-[5-(2,2-difluorobutylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C34H39F3N6O5S — CID 135327399

About tert-butyl 3-[[4-[2-[5-(2,2-difluorobutylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-[5-(2,2-difluorobutylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327399) has the molecular formula C34H39F3N6O5S and a molecular weight of 700.78 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[5-(2,2-difluorobutylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-[5-(2,2-difluorobutylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135327399
• Molecular Formula: C34H39F3N6O5S
• Molecular Weight: 700.78 g/mol
• Exact Mass: 700.27
• IUPAC Name: tert-butyl 3-[[4-[2-[5-(2,2-difluorobutylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CCC(F)(F)CS(=O)(=O)Nc1c(F)ccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12
• InChI: InChI=1S/C34H39F3N6O5S/c1-6-34(36,37)20-49(45,46)42-28-23-12-11-21(2)29(24(23)13-14-26(28)35)47-30-25(10-7-16-38-30)27-15-17-39-31(41-27)40-22-9-8-18-43(19-22)32(44)48-33(3,4)5/h7,10-17,22,42H,6,8-9,18-20H2,1-5H3,(H,39,40,41)
• InChIKey: XCJSVFCNSZBENZ-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.78
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[4-[2-[5-(2,2-difluorobutylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327399) is tert-butyl 3-[[4-[2-[5-(2,2-difluorobutylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[4-[2-[5-(2,2-difluorobutylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCC(F)(F)CS(=O)(=O)Nc1c(F)ccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12.

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

The InChIKey is XCJSVFCNSZBENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N6O5S/c1-6-34(36,37)20-49(45,46)42-28-23-12-11-21(2)29(24(23)13-14-26(28)35)47-30-25(10-7-16-38-30)27-15-17-39-31(41-27)40-22-9-8-18-43(19-22)32(44)48-33(3,4)5/h7,10-17,22,42H,6,8-9,18-20H2,1-5H3,(H,39,40,41).

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

tert-butyl 3-[[4-[2-[5-(2,2-difluorobutylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 700.78 g/mol, XLogP of 7.53, 10 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-[5-(2,2-difluorobutylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).