1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone

C25H24F4N8O — CID 134326859

IUPAC1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCNCc1cc(F)c(-c2ncc3[nH]nc(-c4ccc(N5CCN(C(C)=O)CC5)nc4)c3n2)c(C(F)(F)F)c1
InChIInChI=1S/C25H24F4N8O/c1-14(38)36-5-7-37(8-6-36)20-4-3-16(12-31-20)22-23-19(34-35-22)13-32-24(33-23)21-17(25(27,28)29)9-15(11-30-2)10-18(21)26/h3-4,9-10,12-13,30H,5-8,11H2,1-2H3,(H,34,35)
InChIKeyIONIQKIADJODPS-UHFFFAOYSA-N
MW528.51 g/mol
LogP3.63
Rot. Bonds5

About 1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 134326859) has the molecular formula C25H24F4N8O and a molecular weight of 528.51 g/mol. Its IUPAC name is 1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID134326859
Molecular FormulaC25H24F4N8O
Molecular Weight528.51 g/mol
Exact Mass528.20
IUPAC Name1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCNCc1cc(F)c(-c2ncc3[nH]nc(-c4ccc(N5CCN(C(C)=O)CC5)nc4)c3n2)c(C(F)(F)F)c1
InChIInChI=1S/C25H24F4N8O/c1-14(38)36-5-7-37(8-6-36)20-4-3-16(12-31-20)22-23-19(34-35-22)13-32-24(33-23)21-17(25(27,28)29)9-15(11-30-2)10-18(21)26/h3-4,9-10,12-13,30H,5-8,11H2,1-2H3,(H,34,35)
InChIKeyIONIQKIADJODPS-UHFFFAOYSA-N
XLogP3.63
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide
CID 134327160
1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-ol
CID 134326799
1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 134327890
3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062300
2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid
CID 155281171
(3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 146448895
1-[3,5-difluoro-4-[3-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine
CID 134327802
3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine
CID 134327006
1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine
CID 142302939
1-[4-[5-[(2-methylpropylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 80632248
tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 144646161
1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 167219049

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 134326859) is 1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone is CNCc1cc(F)c(-c2ncc3[nH]nc(-c4ccc(N5CCN(C(C)=O)CC5)nc4)c3n2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is IONIQKIADJODPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N8O/c1-14(38)36-5-7-37(8-6-36)20-4-3-16(12-31-20)22-23-19(34-35-22)13-32-24(33-23)21-17(25(27,28)29)9-15(11-30-2)10-18(21)26/h3-4,9-10,12-13,30H,5-8,11H2,1-2H3,(H,34,35).
What are the key properties of 1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 528.51 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134326859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).