(3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C25H23F3N4O — CID 147791228

IUPAC(3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cccc(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c1-c1ncccn1
InChIInChI=1S/C25H23F3N4O/c1-15-4-2-5-20(22(15)23-29-10-3-11-30-23)24(33)32-19-8-9-21(32)16(13-19)12-18-7-6-17(14-31-18)25(26,27)28/h2-7,10-11,14,16,19,21H,8-9,12-13H2,1H3
InChIKeyHJRHJMYHUPDKGX-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.10
Rot. Bonds4

About (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 147791228) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID147791228
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name(3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cccc(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c1-c1ncccn1
InChIInChI=1S/C25H23F3N4O/c1-15-4-2-5-20(22(15)23-29-10-3-11-30-23)24(33)32-19-8-9-21(32)16(13-19)12-18-7-6-17(14-31-18)25(26,27)28/h2-7,10-11,14,16,19,21H,8-9,12-13H2,1H3
InChIKeyHJRHJMYHUPDKGX-UHFFFAOYSA-N
XLogP5.10
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge

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Related Compounds

Bafetinib
CID 11387605
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
CID 153572417
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850
Type II inhibitor, 2
CID 11518032
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
CID 23647109
Lyn-IN-1
CID 24853523
Ddr-trk-1
CID 121231414
1-[5-(4-Amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)pyridin-2-yl]ethanone
CID 66823478
7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 147934765

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 147791228) is (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cccc(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c1-c1ncccn1.
What is the InChIKey of (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is HJRHJMYHUPDKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-15-4-2-5-20(22(15)23-29-10-3-11-30-23)24(33)32-19-8-9-21(32)16(13-19)12-18-7-6-17(14-31-18)25(26,27)28/h2-7,10-11,14,16,19,21H,8-9,12-13H2,1H3.
What are the key properties of (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 452.48 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 147791228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).