N,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide

C36H50F3N13O3 — CID 129269797

IUPACN,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCN(CC2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)N6CC(C(F)(F)F)C6)cccn5n4)cn3)CC2)CC1
InChIInChI=1S/C36H50F3N13O3/c1-44(2)31(53)23-46-14-12-45(13-15-46)17-25-7-10-47(11-8-25)32(54)24-50-20-27(16-40-50)41-34-42-33-30(4-3-9-51(33)43-34)48-21-28-5-6-29(22-48)52(28)35(55)49-18-26(19-49)36(37,38)39/h3-4,9,16,20,25-26,28-29H,5-8,10-15,17-19,21-24H2,1-2H3,(H,41,43)
InChIKeyKQEAICJBWLSJTO-UHFFFAOYSA-N
MW769.88 g/mol
LogP1.88
Rot. Bonds9

About N,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide

N,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide (PubChem CID 129269797) has the molecular formula C36H50F3N13O3 and a molecular weight of 769.88 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide
PubChem CID129269797
Molecular FormulaC36H50F3N13O3
Molecular Weight769.88 g/mol
Exact Mass769.41
IUPAC NameN,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCN(CC2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)N6CC(C(F)(F)F)C6)cccn5n4)cn3)CC2)CC1
InChIInChI=1S/C36H50F3N13O3/c1-44(2)31(53)23-46-14-12-45(13-15-46)17-25-7-10-47(11-8-25)32(54)24-50-20-27(16-40-50)41-34-42-33-30(4-3-9-51(33)43-34)48-21-28-5-6-29(22-48)52(28)35(55)49-18-26(19-49)36(37,38)39/h3-4,9,16,20,25-26,28-29H,5-8,10-15,17-19,21-24H2,1-2H3,(H,41,43)
InChIKeyKQEAICJBWLSJTO-UHFFFAOYSA-N
XLogP1.88
TPSA133.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.88
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide (CID 129269797) is N,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide is CN(C)C(=O)CN1CCN(CC2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)N6CC(C(F)(F)F)C6)cccn5n4)cn3)CC2)CC1.
What is the InChIKey of N,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide?
The InChIKey is KQEAICJBWLSJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50F3N13O3/c1-44(2)31(53)23-46-14-12-45(13-15-46)17-25-7-10-47(11-8-25)32(54)24-50-20-27(16-40-50)41-34-42-33-30(4-3-9-51(33)43-34)48-21-28-5-6-29(22-48)52(28)35(55)49-18-26(19-49)36(37,38)39/h3-4,9,16,20,25-26,28-29H,5-8,10-15,17-19,21-24H2,1-2H3,(H,41,43).
What are the key properties of N,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide?
N,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide has a molecular weight of 769.88 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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]piperazin-1-yl]acetamide is sourced from PubChem (CID 129269797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).