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

C37H37F3N6O5S — CID 175022786

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

tert-butyl 3-[[4-[2-[5-[(2,4-difluorophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 175022786) has the molecular formula C37H37F3N6O5S and a molecular weight of 734.80 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[5-[(2,4-difluorophenyl)methylsulfonylamino]-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-[(2,4-difluorophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 175022786
• Molecular Formula: C37H37F3N6O5S
• Molecular Weight: 734.80 g/mol
• Exact Mass: 734.25
• IUPAC Name: tert-butyl 3-[[4-[2-[5-[(2,4-difluorophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NS(=O)(=O)Cc3ccc(F)cc3F)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C37H37F3N6O5S/c1-22-9-12-26-27(13-14-29(39)32(26)45-52(48,49)21-23-10-11-24(38)19-30(23)40)33(22)50-34-28(8-5-16-41-34)31-15-17-42-35(44-31)43-25-7-6-18-46(20-25)36(47)51-37(2,3)4/h5,8-17,19,25,45H,6-7,18,20-21H2,1-4H3,(H,42,43,44)
• InChIKey: JSVVNOUOCMEKGX-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.80
LogP ≤ 5	7.96
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-[(2,4-difluorophenyl)methylsulfonylamino]-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-[(2,4-difluorophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 175022786) is tert-butyl 3-[[4-[2-[5-[(2,4-difluorophenyl)methylsulfonylamino]-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-[(2,4-difluorophenyl)methylsulfonylamino]-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-[(2,4-difluorophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NS(=O)(=O)Cc3ccc(F)cc3F)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1.

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

The InChIKey is JSVVNOUOCMEKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N6O5S/c1-22-9-12-26-27(13-14-29(39)32(26)45-52(48,49)21-23-10-11-24(38)19-30(23)40)33(22)50-34-28(8-5-16-41-34)31-15-17-42-35(44-31)43-25-7-6-18-46(20-25)36(47)51-37(2,3)4/h5,8-17,19,25,45H,6-7,18,20-21H2,1-4H3,(H,42,43,44).

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

tert-butyl 3-[[4-[2-[5-[(2,4-difluorophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 734.80 g/mol, XLogP of 7.96, 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-[5-[(2,4-difluorophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175022786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).