propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate

C29H41F3N8O5 — CID 177015656

About propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate

propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate (PubChem CID 177015656) has the molecular formula C29H41F3N8O5 and a molecular weight of 638.69 g/mol. Its IUPAC name is propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate
• PubChem CID: 177015656
• Molecular Formula: C29H41F3N8O5
• Molecular Weight: 638.69 g/mol
• Exact Mass: 638.32
• IUPAC Name: propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate
• SMILES: CC(C)OC(=O)c1ccc(N2CCC(CN3CCN(C[C@H]4OCC(Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)nn1
• InChI: InChI=1S/C29H41F3N8O5/c1-18(2)45-28(43)20-3-4-25(37-36-20)40-7-5-19(6-8-40)15-38-9-11-39(12-10-38)16-22-27(42)26(41)21(17-44-22)34-24-14-33-13-23(35-24)29(30,31)32/h3-4,13-14,18-19,21-22,26-27,41-42H,5-12,15-17H2,1-2H3,(H,34,35)/t21?,22-,26-,27+/m1/s1
• InChIKey: PSMLGTBJTMXYRZ-MTJXNCLMSA-N
• XLogP: 1.29
• TPSA: 149.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.69
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate?

The IUPAC name of propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate (CID 177015656) is propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate.

What is the SMILES notation for propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate?

The canonical SMILES for propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate is CC(C)OC(=O)c1ccc(N2CCC(CN3CCN(C[C@H]4OCC(Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)nn1.

What is the InChIKey of propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate?

The InChIKey is PSMLGTBJTMXYRZ-MTJXNCLMSA-N. The full InChI is InChI=1S/C29H41F3N8O5/c1-18(2)45-28(43)20-3-4-25(37-36-20)40-7-5-19(6-8-40)15-38-9-11-39(12-10-38)16-22-27(42)26(41)21(17-44-22)34-24-14-33-13-23(35-24)29(30,31)32/h3-4,13-14,18-19,21-22,26-27,41-42H,5-12,15-17H2,1-2H3,(H,34,35)/t21?,22-,26-,27+/m1/s1.

What are the key properties of propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate?

propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate has a molecular weight of 638.69 g/mol, XLogP of 1.29, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 177015656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).