2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide

C25H23BrF4N6O3 — CID 91064200

IUPAC2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide
SMILESCOc1cc(NC(=O)CBr)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc3c(C)n(CCF)c(O)c23)n1
InChIInChI=1S/C25H23BrF4N6O3/c1-13-15-4-3-5-18(21(15)23(38)36(13)9-8-27)33-22-16(25(28,29)30)12-31-24(35-22)34-17-7-6-14(10-19(17)39-2)32-20(37)11-26/h3-7,10,12,38H,8-9,11H2,1-2H3,(H,32,37)(H2,31,33,34,35)
InChIKeyCUSWZCUJMRESRB-UHFFFAOYSA-N
MW611.39 g/mol
LogP6.26
Rot. Bonds9

About 2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide

2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide (PubChem CID 91064200) has the molecular formula C25H23BrF4N6O3 and a molecular weight of 611.39 g/mol. Its IUPAC name is 2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide
PubChem CID91064200
Molecular FormulaC25H23BrF4N6O3
Molecular Weight611.39 g/mol
Exact Mass610.10
IUPAC Name2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide
SMILESCOc1cc(NC(=O)CBr)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc3c(C)n(CCF)c(O)c23)n1
InChIInChI=1S/C25H23BrF4N6O3/c1-13-15-4-3-5-18(21(15)23(38)36(13)9-8-27)33-22-16(25(28,29)30)12-31-24(35-22)34-17-7-6-14(10-19(17)39-2)32-20(37)11-26/h3-7,10,12,38H,8-9,11H2,1-2H3,(H,32,37)(H2,31,33,34,35)
InChIKeyCUSWZCUJMRESRB-UHFFFAOYSA-N
XLogP6.26
TPSA113.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.39
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]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-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide?
The IUPAC name of 2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide (CID 91064200) is 2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide.
What is the SMILES notation for 2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide?
The canonical SMILES for 2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide is COc1cc(NC(=O)CBr)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc3c(C)n(CCF)c(O)c23)n1.
What is the InChIKey of 2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide?
The InChIKey is CUSWZCUJMRESRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrF4N6O3/c1-13-15-4-3-5-18(21(15)23(38)36(13)9-8-27)33-22-16(25(28,29)30)12-31-24(35-22)34-17-7-6-14(10-19(17)39-2)32-20(37)11-26/h3-7,10,12,38H,8-9,11H2,1-2H3,(H,32,37)(H2,31,33,34,35).
What are the key properties of 2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide?
2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide has a molecular weight of 611.39 g/mol, XLogP of 6.26, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide is sourced from PubChem (CID 91064200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).