tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H34ClFN6O4 — CID 154676942

About tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154676942) has the molecular formula C29H34ClFN6O4 and a molecular weight of 585.08 g/mol. Its IUPAC name is tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 154676942
• Molecular Formula: C29H34ClFN6O4
• Molecular Weight: 585.08 g/mol
• Exact Mass: 584.23
• IUPAC Name: tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1ccc(COc2nc(Cl)ncc2-c2ccc(N(C)[C@H]3C[C@@H]4CC[C@H]([C@H]3F)N4C(=O)OC(C)(C)C)nn2)cc1
• InChI: InChI=1S/C29H34ClFN6O4/c1-29(2,3)41-28(38)37-18-8-12-22(37)25(31)23(14-18)36(4)24-13-11-21(34-35-24)20-15-32-27(30)33-26(20)40-16-17-6-9-19(39-5)10-7-17/h6-7,9-11,13,15,18,22-23,25H,8,12,14,16H2,1-5H3/t18-,22+,23-,25+/m0/s1
• InChIKey: JHCFJHDYRHBADH-IYSVFYNNSA-N
• XLogP: 5.49
• TPSA: 102.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.08
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154676942) is tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(COc2nc(Cl)ncc2-c2ccc(N(C)[C@H]3C[C@@H]4CC[C@H]([C@H]3F)N4C(=O)OC(C)(C)C)nn2)cc1.

What is the InChIKey of tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is JHCFJHDYRHBADH-IYSVFYNNSA-N. The full InChI is InChI=1S/C29H34ClFN6O4/c1-29(2,3)41-28(38)37-18-8-12-22(37)25(31)23(14-18)36(4)24-13-11-21(34-35-24)20-15-32-27(30)33-26(20)40-16-17-6-9-19(39-5)10-7-17/h6-7,9-11,13,15,18,22-23,25H,8,12,14,16H2,1-5H3/t18-,22+,23-,25+/m0/s1.

What are the key properties of tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 585.08 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154676942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).