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

C25H31F3N4O3 — CID 155046988

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

tert-butyl (1S,2S,3S,5S)-3-[[6-[4-(difluoromethyl)-2-methoxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 155046988) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is tert-butyl (1S,2S,3S,5S)-3-[[6-[4-(difluoromethyl)-2-methoxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,2S,3S,5S)-3-[[6-[4-(difluoromethyl)-2-methoxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 155046988
• Molecular Formula: C25H31F3N4O3
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.23
• IUPAC Name: tert-butyl (1S,2S,3S,5S)-3-[[6-[4-(difluoromethyl)-2-methoxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1cc(C(F)F)ccc1-c1ccc(N(C)[C@H]2C[C@@H]3CC[C@@H]([C@H]2F)N3C(=O)OC(C)(C)C)nn1
• InChI: InChI=1S/C25H31F3N4O3/c1-25(2,3)35-24(33)32-15-7-10-18(32)22(26)19(13-15)31(4)21-11-9-17(29-30-21)16-8-6-14(23(27)28)12-20(16)34-5/h6,8-9,11-12,15,18-19,22-23H,7,10,13H2,1-5H3/t15-,18-,19-,22+/m0/s1
• InChIKey: XOBDGTZWQOQJPU-SXTKRDDTSA-N
• XLogP: 5.40
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1S,2S,3S,5S)-3-[[6-[4-(difluoromethyl)-2-methoxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 155046988) is tert-butyl (1S,2S,3S,5S)-3-[[6-[4-(difluoromethyl)-2-methoxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl (1S,2S,3S,5S)-3-[[6-[4-(difluoromethyl)-2-methoxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1cc(C(F)F)ccc1-c1ccc(N(C)[C@H]2C[C@@H]3CC[C@@H]([C@H]2F)N3C(=O)OC(C)(C)C)nn1.

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

The InChIKey is XOBDGTZWQOQJPU-SXTKRDDTSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c1-25(2,3)35-24(33)32-15-7-10-18(32)22(26)19(13-15)31(4)21-11-9-17(29-30-21)16-8-6-14(23(27)28)12-20(16)34-5/h6,8-9,11-12,15,18-19,22-23H,7,10,13H2,1-5H3/t15-,18-,19-,22+/m0/s1.

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

tert-butyl (1S,2S,3S,5S)-3-[[6-[4-(difluoromethyl)-2-methoxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 492.54 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2S,3S,5S)-3-[[6-[4-(difluoromethyl)-2-methoxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 155046988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).