tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C29H31F3N4O3 — CID 175715072

About tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 175715072) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 175715072
• Molecular Formula: C29H31F3N4O3
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.23
• IUPAC Name: tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CNC2)C1c1ncncc1Oc1ccc(F)cc1-c1ccc(F)cc1C(C)(C)F
• InChI: InChI=1S/C29H31F3N4O3/c1-27(2,3)39-26(37)36-15-29(13-34-14-29)25(36)24-23(12-33-16-35-24)38-22-9-7-17(30)10-20(22)19-8-6-18(31)11-21(19)28(4,5)32/h6-12,16,25,34H,13-15H2,1-5H3
• InChIKey: MZNWNEQXXBCTBJ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 175715072) is tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CNC2)C1c1ncncc1Oc1ccc(F)cc1-c1ccc(F)cc1C(C)(C)F.

What is the InChIKey of tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The InChIKey is MZNWNEQXXBCTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O3/c1-27(2,3)39-26(37)36-15-29(13-34-14-29)25(36)24-23(12-33-16-35-24)38-22-9-7-17(30)10-20(22)19-8-6-18(31)11-21(19)28(4,5)32/h6-12,16,25,34H,13-15H2,1-5H3.

What are the key properties of tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 540.59 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 175715072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).