[3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate

C26H26F3N9O4 — CID 157024795

IUPAC[3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate
SMILESCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)C(CN)OC=O)CC1
InChIInChI=1S/C26H26F3N9O4/c1-15-10-16(2-3-17(15)24(40)36-6-8-37(9-7-36)25(41)20(11-30)42-14-39)34-22-23-32-13-19(38(23)5-4-31-22)18-12-33-35-21(18)26(27,28)29/h2-5,10,12-14,20H,6-9,11,30H2,1H3,(H,31,34)(H,33,35)
InChIKeyOCLHRFHEMQQJGK-UHFFFAOYSA-N
MW585.55 g/mol
LogP1.97
Rot. Bonds8

About [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate

[3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate (PubChem CID 157024795) has the molecular formula C26H26F3N9O4 and a molecular weight of 585.55 g/mol. Its IUPAC name is [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate.

Molecular Properties

Compound Name[3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate
PubChem CID157024795
Molecular FormulaC26H26F3N9O4
Molecular Weight585.55 g/mol
Exact Mass585.21
IUPAC Name[3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate
SMILESCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)C(CN)OC=O)CC1
InChIInChI=1S/C26H26F3N9O4/c1-15-10-16(2-3-17(15)24(40)36-6-8-37(9-7-36)25(41)20(11-30)42-14-39)34-22-23-32-13-19(38(23)5-4-31-22)18-12-33-35-21(18)26(27,28)29/h2-5,10,12-14,20H,6-9,11,30H2,1H3,(H,31,34)(H,33,35)
InChIKeyOCLHRFHEMQQJGK-UHFFFAOYSA-N
XLogP1.97
TPSA163.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.55
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate?
The IUPAC name of [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate (CID 157024795) is [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate.
What is the SMILES notation for [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate?
The canonical SMILES for [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate is Cc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)C(CN)OC=O)CC1.
What is the InChIKey of [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate?
The InChIKey is OCLHRFHEMQQJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N9O4/c1-15-10-16(2-3-17(15)24(40)36-6-8-37(9-7-36)25(41)20(11-30)42-14-39)34-22-23-32-13-19(38(23)5-4-31-22)18-12-33-35-21(18)26(27,28)29/h2-5,10,12-14,20H,6-9,11,30H2,1H3,(H,31,34)(H,33,35).
What are the key properties of [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate?
[3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate has a molecular weight of 585.55 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate is sourced from PubChem (CID 157024795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).