3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

C37H41F2N9O2 — CID 171821054

IUPAC3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESCC1=C(F)CC(F)C(c2cnc(Nc3cnn(C4CC(CCN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)C4)c3)c3nccn23)=C1
InChIInChI=1S/C37H41F2N9O2/c1-23-16-30(32(39)19-31(23)38)33-21-41-35(36-40-9-11-47(33)36)43-26-20-42-48(22-26)28-17-24(18-28)8-10-45-12-14-46(15-13-45)27-4-2-25(3-5-27)29-6-7-34(49)44-37(29)50/h2-5,9,11,16,20-22,24,28-29,32H,6-8,10,12-15,17-19H2,1H3,(H,41,43)(H,44,49,50)
InChIKeyZMVZGFGHZJIHCZ-UHFFFAOYSA-N
MW681.79 g/mol
LogP5.72
Rot. Bonds9

About 3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 171821054) has the molecular formula C37H41F2N9O2 and a molecular weight of 681.79 g/mol. Its IUPAC name is 3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID171821054
Molecular FormulaC37H41F2N9O2
Molecular Weight681.79 g/mol
Exact Mass681.34
IUPAC Name3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESCC1=C(F)CC(F)C(c2cnc(Nc3cnn(C4CC(CCN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)C4)c3)c3nccn23)=C1
InChIInChI=1S/C37H41F2N9O2/c1-23-16-30(32(39)19-31(23)38)33-21-41-35(36-40-9-11-47(33)36)43-26-20-42-48(22-26)28-17-24(18-28)8-10-45-12-14-46(15-13-45)27-4-2-25(3-5-27)29-6-7-34(49)44-37(29)50/h2-5,9,11,16,20-22,24,28-29,32H,6-8,10,12-15,17-19H2,1H3,(H,41,43)(H,44,49,50)
InChIKeyZMVZGFGHZJIHCZ-UHFFFAOYSA-N
XLogP5.72
TPSA112.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione 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

3-[4-[4-[2-[4-[4-[(5-phenylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 171821063
3-[4-[4-[2-[(4R)-4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]azepan-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 171821139
3-[4-[4-[2-[4-[4-[(5-ethylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 171820770
3-[4-[6-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione
CID 171821136
3-[4-[1-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperidin-4-yl]phenyl]piperidine-2,6-dione
CID 171821001
3-[6-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 171820773
3-[4-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-fluorophenyl]piperidine-2,6-dione
CID 171821051
2-[3-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethanol
CID 171820782
tert-butyl 2-[[1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 177363305
tert-butyl N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 170737838
3-[4-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 170586702
tert-butyl 4-[4-[(5-bromoimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 171821154

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 171821054) is 3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is CC1=C(F)CC(F)C(c2cnc(Nc3cnn(C4CC(CCN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)C4)c3)c3nccn23)=C1.
What is the InChIKey of 3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is ZMVZGFGHZJIHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F2N9O2/c1-23-16-30(32(39)19-31(23)38)33-21-41-35(36-40-9-11-47(33)36)43-26-20-42-48(22-26)28-17-24(18-28)8-10-45-12-14-46(15-13-45)27-4-2-25(3-5-27)29-6-7-34(49)44-37(29)50/h2-5,9,11,16,20-22,24,28-29,32H,6-8,10,12-15,17-19H2,1H3,(H,41,43)(H,44,49,50).
What are the key properties of 3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 681.79 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[3-[4-[[5-(4,6-difluoro-3-methylcyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclobutyl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 171821054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).