5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide

C34H32F3N7O6 — CID 145293912

IUPAC5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide
SMILESC=CC(N)=O.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)CCCC(=O)O)c2)nc1
InChIInChI=1S/C31H27F3N6O5.C3H5NO/c1-18-11-12-23(38-28(44)19-5-2-6-20(13-19)31(32,33)34)15-25(18)29(45)39-24-16-35-30(36-17-24)40-22-8-3-7-21(14-22)37-26(41)9-4-10-27(42)43;1-2-3(4)5/h2-3,5-8,11-17H,4,9-10H2,1H3,(H,37,41)(H,38,44)(H,39,45)(H,42,43)(H,35,36,40);2H,1H2,(H2,4,5)
InChIKeyVIZBBLQSGKMVSL-UHFFFAOYSA-N
MW691.67 g/mol
LogP5.90
Rot. Bonds12

About 5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide

5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide (PubChem CID 145293912) has the molecular formula C34H32F3N7O6 and a molecular weight of 691.67 g/mol. Its IUPAC name is 5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide.

Molecular Properties

Compound Name5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide
PubChem CID145293912
Molecular FormulaC34H32F3N7O6
Molecular Weight691.67 g/mol
Exact Mass691.24
IUPAC Name5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide
SMILESC=CC(N)=O.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)CCCC(=O)O)c2)nc1
InChIInChI=1S/C31H27F3N6O5.C3H5NO/c1-18-11-12-23(38-28(44)19-5-2-6-20(13-19)31(32,33)34)15-25(18)29(45)39-24-16-35-30(36-17-24)40-22-8-3-7-21(14-22)37-26(41)9-4-10-27(42)43;1-2-3(4)5/h2-3,5-8,11-17H,4,9-10H2,1H3,(H,37,41)(H,38,44)(H,39,45)(H,42,43)(H,35,36,40);2H,1H2,(H2,4,5)
InChIKeyVIZBBLQSGKMVSL-UHFFFAOYSA-N
XLogP5.90
TPSA205.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.67
LogP ≤ 55.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 71556703
2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 129047624
N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 90644807
N-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 145293879
N-[3-[4-(methylamino)butanoylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 119775980
2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 24961098
N-(5-methoxy-3-pyridinyl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68845366
N-(2-aminopyrimidin-5-yl)-2-ethyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 91120622
2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 144732168
N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide
CID 71556057
2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 71556767
N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate
CID 143609632

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide?
The IUPAC name of 5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide (CID 145293912) is 5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide.
What is the SMILES notation for 5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide?
The canonical SMILES for 5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide is C=CC(N)=O.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)CCCC(=O)O)c2)nc1.
What is the InChIKey of 5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide?
The InChIKey is VIZBBLQSGKMVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O5.C3H5NO/c1-18-11-12-23(38-28(44)19-5-2-6-20(13-19)31(32,33)34)15-25(18)29(45)39-24-16-35-30(36-17-24)40-22-8-3-7-21(14-22)37-26(41)9-4-10-27(42)43;1-2-3(4)5/h2-3,5-8,11-17H,4,9-10H2,1H3,(H,37,41)(H,38,44)(H,39,45)(H,42,43)(H,35,36,40);2H,1H2,(H2,4,5).
What are the key properties of 5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide?
5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide has a molecular weight of 691.67 g/mol, XLogP of 5.90, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide is sourced from PubChem (CID 145293912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).