2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C32H29ClF3N7O3 — CID 24962544

IUPAC2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1
InChIInChI=1S/C32H29ClF3N7O3/c33-27-11-10-24(40-29(45)21-4-3-5-22(16-21)32(34,35)36)17-26(27)30(46)41-25-18-38-31(39-19-25)42-23-8-6-20(7-9-23)28(44)37-12-15-43-13-1-2-14-43/h3-11,16-19H,1-2,12-15H2,(H,37,44)(H,40,45)(H,41,46)(H,38,39,42)
InChIKeyWRAGPCLIFXTAHJ-UHFFFAOYSA-N
MW652.08 g/mol
LogP6.22
Rot. Bonds10

About 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 24962544) has the molecular formula C32H29ClF3N7O3 and a molecular weight of 652.08 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID24962544
Molecular FormulaC32H29ClF3N7O3
Molecular Weight652.08 g/mol
Exact Mass651.20
IUPAC Name2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1
InChIInChI=1S/C32H29ClF3N7O3/c33-27-11-10-24(40-29(45)21-4-3-5-22(16-21)32(34,35)36)17-26(27)30(46)41-25-18-38-31(39-19-25)42-23-8-6-20(7-9-23)28(44)37-12-15-43-13-1-2-14-43/h3-11,16-19H,1-2,12-15H2,(H,37,44)(H,40,45)(H,41,46)(H,38,39,42)
InChIKeyWRAGPCLIFXTAHJ-UHFFFAOYSA-N
XLogP6.22
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.08
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-[2-({3-[2-(prop-2-enamido)acetamido]phenyl}amino)pyrimidin-5-yl]-5-[3-(trifluoromethyl)benzamido]benzamide
CID 71556703
Blk-IN-1
CID 71519693
2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 44629659
N-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 90644806
4-[(4-chlorophenyl)carbamoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-N-(5-fluoro-2-pyridinyl)-3-methylbenzamide
CID 168274423
4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-(5-fluoro-2-pyridinyl)-3-methylbenzamide
CID 168293964
N-(6-amino-5-chloropyridin-3-yl)-2-chloro-5-(3-(trifluoromethyl)benzamido)benzamide
CID 11626920
4-chloro-N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 46865102
N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 71555873
N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide
CID 71555942
N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide
CID 71556002
N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 71556006

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 24962544) is 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is O=C(NCCN1CCCC1)c1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1.
What is the InChIKey of 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is WRAGPCLIFXTAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N7O3/c33-27-11-10-24(40-29(45)21-4-3-5-22(16-21)32(34,35)36)17-26(27)30(46)41-25-18-38-31(39-19-25)42-23-8-6-20(7-9-23)28(44)37-12-15-43-13-1-2-14-43/h3-11,16-19H,1-2,12-15H2,(H,37,44)(H,40,45)(H,41,46)(H,38,39,42).
What are the key properties of 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 652.08 g/mol, XLogP of 6.22, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 24962544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).