N,N-dimethyl-2-[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]piperazin-1-yl]acetamide

C35H49F3N12O3 — CID 129270210

IUPACN,N-dimethyl-2-[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]piperazin-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCN(CC2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)CCC(F)(F)F)cccn5n4)cn3)CC2)CC1
InChIInChI=1S/C35H49F3N12O3/c1-43(2)31(52)23-45-16-14-44(15-17-45)19-25-8-12-46(13-9-25)32(53)24-48-20-26(18-39-48)40-34-41-33-29(4-3-11-49(33)42-34)47-21-27-5-6-28(22-47)50(27)30(51)7-10-35(36,37)38/h3-4,11,18,20,25,27-28H,5-10,12-17,19,21-24H2,1-2H3,(H,40,42)
InChIKeyMJISSTQJQBAAOR-UHFFFAOYSA-N
MW742.85 g/mol
LogP2.14
Rot. Bonds11

About N,N-dimethyl-2-[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]piperazin-1-yl]acetamide

N,N-dimethyl-2-[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]piperazin-1-yl]acetamide (PubChem CID 129270210) has the molecular formula C35H49F3N12O3 and a molecular weight of 742.85 g/mol. Its IUPAC name is N,N-dimethyl-2-[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]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[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]piperazin-1-yl]acetamide
PubChem CID129270210
Molecular FormulaC35H49F3N12O3
Molecular Weight742.85 g/mol
Exact Mass742.40
IUPAC NameN,N-dimethyl-2-[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]piperazin-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCN(CC2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)CCC(F)(F)F)cccn5n4)cn3)CC2)CC1
InChIInChI=1S/C35H49F3N12O3/c1-43(2)31(52)23-45-16-14-44(15-17-45)19-25-8-12-46(13-9-25)32(53)24-48-20-26(18-39-48)40-34-41-33-29(4-3-11-49(33)42-34)47-21-27-5-6-28(22-47)50(27)30(51)7-10-35(36,37)38/h3-4,11,18,20,25,27-28H,5-10,12-17,19,21-24H2,1-2H3,(H,40,42)
InChIKeyMJISSTQJQBAAOR-UHFFFAOYSA-N
XLogP2.14
TPSA130.69 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.85
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N,N-dimethyl-2-[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]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-(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]piperazin-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[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]piperazin-1-yl]acetamide (CID 129270210) is N,N-dimethyl-2-[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]piperazin-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[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]piperazin-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[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]piperazin-1-yl]acetamide is CN(C)C(=O)CN1CCN(CC2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)CCC(F)(F)F)cccn5n4)cn3)CC2)CC1.
What is the InChIKey of N,N-dimethyl-2-[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]piperazin-1-yl]acetamide?
The InChIKey is MJISSTQJQBAAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49F3N12O3/c1-43(2)31(52)23-45-16-14-44(15-17-45)19-25-8-12-46(13-9-25)32(53)24-48-20-26(18-39-48)40-34-41-33-29(4-3-11-49(33)42-34)47-21-27-5-6-28(22-47)50(27)30(51)7-10-35(36,37)38/h3-4,11,18,20,25,27-28H,5-10,12-17,19,21-24H2,1-2H3,(H,40,42).
What are the key properties of N,N-dimethyl-2-[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]piperazin-1-yl]acetamide?
N,N-dimethyl-2-[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]piperazin-1-yl]acetamide has a molecular weight of 742.85 g/mol, XLogP of 2.14, 11 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-(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]piperazin-1-yl]acetamide is sourced from PubChem (CID 129270210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).