2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C26H26F6N8O2 — CID 142467087

IUPAC2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCn1cc(-c2cnc(Nc3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)nc2NC2CCN(C(=O)C(F)(F)F)CC2)cn1
InChIInChI=1S/C26H26F6N8O2/c1-38-13-17(11-34-38)20-12-33-24(37-21(20)35-18-5-8-39(9-6-18)22(41)25(27,28)29)36-19-3-2-15-4-7-40(14-16(15)10-19)23(42)26(30,31)32/h2-3,10-13,18H,4-9,14H2,1H3,(H2,33,35,36,37)
InChIKeyQMSNKGNAQHIUGO-UHFFFAOYSA-N
MW596.54 g/mol
LogP4.03
Rot. Bonds5

About 2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 142467087) has the molecular formula C26H26F6N8O2 and a molecular weight of 596.54 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID142467087
Molecular FormulaC26H26F6N8O2
Molecular Weight596.54 g/mol
Exact Mass596.21
IUPAC Name2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCn1cc(-c2cnc(Nc3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)nc2NC2CCN(C(=O)C(F)(F)F)CC2)cn1
InChIInChI=1S/C26H26F6N8O2/c1-38-13-17(11-34-38)20-12-33-24(37-21(20)35-18-5-8-39(9-6-18)22(41)25(27,28)29)36-19-3-2-15-4-7-40(14-16(15)10-19)23(42)26(30,31)32/h2-3,10-13,18H,4-9,14H2,1H3,(H2,33,35,36,37)
InChIKeyQMSNKGNAQHIUGO-UHFFFAOYSA-N
XLogP4.03
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 142467087) is 2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is Cn1cc(-c2cnc(Nc3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)nc2NC2CCN(C(=O)C(F)(F)F)CC2)cn1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is QMSNKGNAQHIUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F6N8O2/c1-38-13-17(11-34-38)20-12-33-24(37-21(20)35-18-5-8-39(9-6-18)22(41)25(27,28)29)36-19-3-2-15-4-7-40(14-16(15)10-19)23(42)26(30,31)32/h2-3,10-13,18H,4-9,14H2,1H3,(H2,33,35,36,37).
What are the key properties of 2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 596.54 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 142467087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).