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

C24H21BrF4N6O2 — CID 90821988

IUPAC2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCc1c2cccc(Nc3nc(Nc4ccc(NC(=O)CBr)cc4)ncc3C(F)(F)F)c2c(O)n1CCF
InChIInChI=1S/C24H21BrF4N6O2/c1-13-16-3-2-4-18(20(16)22(37)35(13)10-9-26)33-21-17(24(27,28)29)12-30-23(34-21)32-15-7-5-14(6-8-15)31-19(36)11-25/h2-8,12,37H,9-11H2,1H3,(H,31,36)(H2,30,32,33,34)
InChIKeyPZQZEKSGVVIFBI-UHFFFAOYSA-N
MW581.37 g/mol
LogP6.25
Rot. Bonds8

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

2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 90821988) has the molecular formula C24H21BrF4N6O2 and a molecular weight of 581.37 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]phenyl]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]phenyl]acetamide
PubChem CID90821988
Molecular FormulaC24H21BrF4N6O2
Molecular Weight581.37 g/mol
Exact Mass580.08
IUPAC Name2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCc1c2cccc(Nc3nc(Nc4ccc(NC(=O)CBr)cc4)ncc3C(F)(F)F)c2c(O)n1CCF
InChIInChI=1S/C24H21BrF4N6O2/c1-13-16-3-2-4-18(20(16)22(37)35(13)10-9-26)33-21-17(24(27,28)29)12-30-23(34-21)32-15-7-5-14(6-8-15)31-19(36)11-25/h2-8,12,37H,9-11H2,1H3,(H,31,36)(H2,30,32,33,34)
InChIKeyPZQZEKSGVVIFBI-UHFFFAOYSA-N
XLogP6.25
TPSA104.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.37
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]phenyl]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]phenyl]acetamide (CID 90821988) is 2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]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]phenyl]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]phenyl]acetamide is Cc1c2cccc(Nc3nc(Nc4ccc(NC(=O)CBr)cc4)ncc3C(F)(F)F)c2c(O)n1CCF.
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]phenyl]acetamide?
The InChIKey is PZQZEKSGVVIFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF4N6O2/c1-13-16-3-2-4-18(20(16)22(37)35(13)10-9-26)33-21-17(24(27,28)29)12-30-23(34-21)32-15-7-5-14(6-8-15)31-19(36)11-25/h2-8,12,37H,9-11H2,1H3,(H,31,36)(H2,30,32,33,34).
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]phenyl]acetamide?
2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 581.37 g/mol, XLogP of 6.25, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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]phenyl]acetamide is sourced from PubChem (CID 90821988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).