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

C27H28F6N8O2 — CID 142748523

IUPAC2,2,2-trifluoro-N-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide
SMILESCn1cc(-c2cnc(Nc3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)nc2NC2CCC(NC(=O)C(F)(F)F)CC2)cn1
InChIInChI=1S/C27H28F6N8O2/c1-40-13-17(11-35-40)21-12-34-25(39-22(21)36-18-4-6-19(7-5-18)37-23(42)26(28,29)30)38-20-3-2-15-8-9-41(14-16(15)10-20)24(43)27(31,32)33/h2-3,10-13,18-19H,4-9,14H2,1H3,(H,37,42)(H2,34,36,38,39)
InChIKeyHSTBFFPZZNMYAK-UHFFFAOYSA-N
MW610.56 g/mol
LogP4.47
Rot. Bonds6

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

2,2,2-trifluoro-N-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide (PubChem CID 142748523) has the molecular formula C27H28F6N8O2 and a molecular weight of 610.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide
PubChem CID142748523
Molecular FormulaC27H28F6N8O2
Molecular Weight610.56 g/mol
Exact Mass610.22
IUPAC Name2,2,2-trifluoro-N-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide
SMILESCn1cc(-c2cnc(Nc3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)nc2NC2CCC(NC(=O)C(F)(F)F)CC2)cn1
InChIInChI=1S/C27H28F6N8O2/c1-40-13-17(11-35-40)21-12-34-25(39-22(21)36-18-4-6-19(7-5-18)37-23(42)26(28,29)30)38-20-3-2-15-8-9-41(14-16(15)10-20)24(43)27(31,32)33/h2-3,10-13,18-19H,4-9,14H2,1H3,(H,37,42)(H2,34,36,38,39)
InChIKeyHSTBFFPZZNMYAK-UHFFFAOYSA-N
XLogP4.47
TPSA117.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.56
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoro-N-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide 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-N-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide (CID 142748523) is 2,2,2-trifluoro-N-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide is Cn1cc(-c2cnc(Nc3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)nc2NC2CCC(NC(=O)C(F)(F)F)CC2)cn1.
What is the InChIKey of 2,2,2-trifluoro-N-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The InChIKey is HSTBFFPZZNMYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N8O2/c1-40-13-17(11-35-40)21-12-34-25(39-22(21)36-18-4-6-19(7-5-18)37-23(42)26(28,29)30)38-20-3-2-15-8-9-41(14-16(15)10-20)24(43)27(31,32)33/h2-3,10-13,18-19H,4-9,14H2,1H3,(H,37,42)(H2,34,36,38,39).
What are the key properties of 2,2,2-trifluoro-N-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
2,2,2-trifluoro-N-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide has a molecular weight of 610.56 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 142748523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).