1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone

C26H25F4N7O — CID 58366352

IUPAC1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(NCCN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C26H25F4N7O/c1-16-4-5-17(8-23(16)37-14-22(34-35-37)19-12-31-15-32-13-19)9-24(38)18-10-20(26(28,29)30)25(27)21(11-18)33-6-7-36(2)3/h4-5,8,10-15,33H,6-7,9H2,1-3H3
InChIKeyGTODIHFGANXAFQ-UHFFFAOYSA-N
MW527.53 g/mol
LogP4.59
Rot. Bonds9

About 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone

1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone (PubChem CID 58366352) has the molecular formula C26H25F4N7O and a molecular weight of 527.53 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
PubChem CID58366352
Molecular FormulaC26H25F4N7O
Molecular Weight527.53 g/mol
Exact Mass527.21
IUPAC Name1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(NCCN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C26H25F4N7O/c1-16-4-5-17(8-23(16)37-14-22(34-35-37)19-12-31-15-32-13-19)9-24(38)18-10-20(26(28,29)30)25(27)21(11-18)33-6-7-36(2)3/h4-5,8,10-15,33H,6-7,9H2,1-3H3
InChIKeyGTODIHFGANXAFQ-UHFFFAOYSA-N
XLogP4.59
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nilotinib
CID 644241
Radotinib
CID 16063245
Nilotinib Hydrochloride Anhydrous
CID 16006490
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
Ddr-trk-1
CID 121231414
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 51038499
3-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71455364
Nilotinib Hydrochloride Monohydrate
CID 16757572
N-(3,5-bis(trifluoromethyl) phenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A8)
CID 76401488
(2~{R})-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1~{H}-indene-5-carboxamide
CID 137321210
Dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium
CID 24916922
4-methyl-3-[4-[2-(methylamino)pyrimidin-5-yl]triazol-1-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71453635

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone (CID 58366352) is 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(NCCN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The InChIKey is GTODIHFGANXAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N7O/c1-16-4-5-17(8-23(16)37-14-22(34-35-37)19-12-31-15-32-13-19)9-24(38)18-10-20(26(28,29)30)25(27)21(11-18)33-6-7-36(2)3/h4-5,8,10-15,33H,6-7,9H2,1-3H3.
What are the key properties of 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone has a molecular weight of 527.53 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 58366352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).