tert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate

C33H47F3N8O5 — CID 171557991

IUPACtert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@H]5OC(C)(C)O[C@H]54)CC3)CC2)nn1
InChIInChI=1S/C33H47F3N8O5/c1-31(2,3)49-30(45)22-6-7-27(41-40-22)44-10-8-21(9-11-44)18-42-12-14-43(15-13-42)19-24-29-28(47-32(4,5)48-29)23(20-46-24)38-26-17-37-16-25(39-26)33(34,35)36/h6-7,16-17,21,23-24,28-29H,8-15,18-20H2,1-5H3,(H,38,39)/t23-,24+,28+,29-/m0/s1
InChIKeyCMKFQIBNZUCXJV-OTEJSBPHSA-N
MW692.78 g/mol
LogP3.47
Rot. Bonds8

About tert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate

tert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate (PubChem CID 171557991) has the molecular formula C33H47F3N8O5 and a molecular weight of 692.78 g/mol. Its IUPAC name is tert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate
PubChem CID171557991
Molecular FormulaC33H47F3N8O5
Molecular Weight692.78 g/mol
Exact Mass692.36
IUPAC Nametert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@H]5OC(C)(C)O[C@H]54)CC3)CC2)nn1
InChIInChI=1S/C33H47F3N8O5/c1-31(2,3)49-30(45)22-6-7-27(41-40-22)44-10-8-21(9-11-44)18-42-12-14-43(15-13-42)19-24-29-28(47-32(4,5)48-29)23(20-46-24)38-26-17-37-16-25(39-26)33(34,35)36/h6-7,16-17,21,23-24,28-29H,8-15,18-20H2,1-5H3,(H,38,39)/t23-,24+,28+,29-/m0/s1
InChIKeyCMKFQIBNZUCXJV-OTEJSBPHSA-N
XLogP3.47
TPSA127.30 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.78
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate
CID 170982705
6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid
CID 171400025
tert-butyl 6-[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate
CID 171557301
methyl 6-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]pyridazine-3-carboxylate
CID 171557814
6-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 171558005
6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 176307055
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
6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine
CID 177015806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate?
The IUPAC name of tert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate (CID 171557991) is tert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@H]5OC(C)(C)O[C@H]54)CC3)CC2)nn1.
What is the InChIKey of tert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate?
The InChIKey is CMKFQIBNZUCXJV-OTEJSBPHSA-N. The full InChI is InChI=1S/C33H47F3N8O5/c1-31(2,3)49-30(45)22-6-7-27(41-40-22)44-10-8-21(9-11-44)18-42-12-14-43(15-13-42)19-24-29-28(47-32(4,5)48-29)23(20-46-24)38-26-17-37-16-25(39-26)33(34,35)36/h6-7,16-17,21,23-24,28-29H,8-15,18-20H2,1-5H3,(H,38,39)/t23-,24+,28+,29-/m0/s1.
What are the key properties of tert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate?
tert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate has a molecular weight of 692.78 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 171557991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).