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

C33H36F4N6O4 — CID 135328180

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

tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135328180) has the molecular formula C33H36F4N6O4 and a molecular weight of 656.68 g/mol. Its IUPAC name is tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135328180
• Molecular Formula: C33H36F4N6O4
• Molecular Weight: 656.68 g/mol
• Exact Mass: 656.27
• IUPAC Name: tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NCC(O)C(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2C[C@@H](F)CN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C33H36F4N6O4/c1-19-10-11-22-23(7-5-9-25(22)40-16-27(44)33(35,36)37)28(19)46-29-24(8-6-13-38-29)26-12-14-39-30(42-26)41-21-15-20(34)17-43(18-21)31(45)47-32(2,3)4/h5-14,20-21,27,40,44H,15-18H2,1-4H3,(H,39,41,42)/t20-,21-,27?/m1/s1
• InChIKey: AZERRNAKTBIDOG-NLDIKOHWSA-N
• XLogP: 6.89
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.68
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135328180) is tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NCC(O)C(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2C[C@@H](F)CN(C(=O)OC(C)(C)C)C2)n1.

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

The InChIKey is AZERRNAKTBIDOG-NLDIKOHWSA-N. The full InChI is InChI=1S/C33H36F4N6O4/c1-19-10-11-22-23(7-5-9-25(22)40-16-27(44)33(35,36)37)28(19)46-29-24(8-6-13-38-29)26-12-14-39-30(42-26)41-21-15-20(34)17-43(18-21)31(45)47-32(2,3)4/h5-14,20-21,27,40,44H,15-18H2,1-4H3,(H,39,41,42)/t20-,21-,27?/m1/s1.

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

tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 656.68 g/mol, XLogP of 6.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135328180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).