methyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

C33H44F3N11O4 — CID 129269795

IUPACmethyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CC2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)CCC(F)(F)F)cccn5n4)cn3)CC2)CC1
InChIInChI=1S/C33H44F3N11O4/c1-51-32(50)43-15-13-41(14-16-43)18-23-7-11-42(12-8-23)29(49)22-45-19-24(17-37-45)38-31-39-30-27(3-2-10-46(30)40-31)44-20-25-4-5-26(21-44)47(25)28(48)6-9-33(34,35)36/h2-3,10,17,19,23,25-26H,4-9,11-16,18,20-22H2,1H3,(H,38,40)
InChIKeyKOPUXPVWAWFCJZ-UHFFFAOYSA-N
MW715.78 g/mol
LogP2.81
Rot. Bonds9

About methyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

methyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 129269795) has the molecular formula C33H44F3N11O4 and a molecular weight of 715.78 g/mol. Its IUPAC name is methyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID129269795
Molecular FormulaC33H44F3N11O4
Molecular Weight715.78 g/mol
Exact Mass715.35
IUPAC Namemethyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CC2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)CCC(F)(F)F)cccn5n4)cn3)CC2)CC1
InChIInChI=1S/C33H44F3N11O4/c1-51-32(50)43-15-13-41(14-16-43)18-23-7-11-42(12-8-23)29(49)22-45-19-24(17-37-45)38-31-39-30-27(3-2-10-46(30)40-31)44-20-25-4-5-26(21-44)47(25)28(48)6-9-33(34,35)36/h2-3,10,17,19,23,25-26H,4-9,11-16,18,20-22H2,1H3,(H,38,40)
InChIKeyKOPUXPVWAWFCJZ-UHFFFAOYSA-N
XLogP2.81
TPSA136.68 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.78
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 129269795) is methyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(CC2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)CCC(F)(F)F)cccn5n4)cn3)CC2)CC1.
What is the InChIKey of methyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is KOPUXPVWAWFCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F3N11O4/c1-51-32(50)43-15-13-41(14-16-43)18-23-7-11-42(12-8-23)29(49)22-45-19-24(17-37-45)38-31-39-30-27(3-2-10-46(30)40-31)44-20-25-4-5-26(21-44)47(25)28(48)6-9-33(34,35)36/h2-3,10,17,19,23,25-26H,4-9,11-16,18,20-22H2,1H3,(H,38,40).
What are the key properties of methyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
methyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 715.78 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[2-[4-[[8-[8-(4,4,4-trifluorobutanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129269795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).