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

C33H35F5N6O4 — CID 135327188

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

tert-butyl 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327188) has the molecular formula C33H35F5N6O4 and a molecular weight of 674.67 g/mol. Its IUPAC name is tert-butyl 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-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 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135327188
• Molecular Formula: C33H35F5N6O4
• Molecular Weight: 674.67 g/mol
• Exact Mass: 674.26
• IUPAC Name: tert-butyl 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NC[C@H](O)C(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CC(F)CN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C33H35F5N6O4/c1-18-7-8-21-22(9-10-24(35)27(21)41-15-26(45)33(36,37)38)28(18)47-29-23(6-5-12-39-29)25-11-13-40-30(43-25)42-20-14-19(34)16-44(17-20)31(46)48-32(2,3)4/h5-13,19-20,26,41,45H,14-17H2,1-4H3,(H,40,42,43)/t19?,20?,26-/m0/s1
• InChIKey: BKZOSQAGSMMWEJ-SALGDXJJSA-N
• XLogP: 7.03
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.67
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-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 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327188) is tert-butyl 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-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 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-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 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NC[C@H](O)C(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CC(F)CN(C(=O)OC(C)(C)C)C2)n1.

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

The InChIKey is BKZOSQAGSMMWEJ-SALGDXJJSA-N. The full InChI is InChI=1S/C33H35F5N6O4/c1-18-7-8-21-22(9-10-24(35)27(21)41-15-26(45)33(36,37)38)28(18)47-29-23(6-5-12-39-29)25-11-13-40-30(43-25)42-20-14-19(34)16-44(17-20)31(46)48-32(2,3)4/h5-13,19-20,26,41,45H,14-17H2,1-4H3,(H,40,42,43)/t19?,20?,26-/m0/s1.

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

tert-butyl 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-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 674.67 g/mol, XLogP of 7.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-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 135327188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).