tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate

C24H29F3N4O5 — CID 166487654

About tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 166487654) has the molecular formula C24H29F3N4O5 and a molecular weight of 510.51 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 166487654
• Molecular Formula: C24H29F3N4O5
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.21
• IUPAC Name: tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)(F)F)cc3O)c3c2COCC3)C1
• InChI: InChI=1S/C24H29F3N4O5/c1-23(2,3)36-22(33)31-9-4-5-14(12-31)28-21-18-13-34-10-8-16(18)20(29-30-21)17-7-6-15(11-19(17)32)35-24(25,26)27/h6-7,11,14,32H,4-5,8-10,12-13H2,1-3H3,(H,28,30)/t14-/m1/s1
• InChIKey: XYSPZNMVMVJIMT-CQSZACIVSA-N
• XLogP: 4.63
• TPSA: 106.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate (CID 166487654) is tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)(F)F)cc3O)c3c2COCC3)C1.

What is the InChIKey of tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is XYSPZNMVMVJIMT-CQSZACIVSA-N. The full InChI is InChI=1S/C24H29F3N4O5/c1-23(2,3)36-22(33)31-9-4-5-14(12-31)28-21-18-13-34-10-8-16(18)20(29-30-21)17-7-6-15(11-19(17)32)35-24(25,26)27/h6-7,11,14,32H,4-5,8-10,12-13H2,1-3H3,(H,28,30)/t14-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 510.51 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 166487654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).