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

C25H22F4N4O — CID 147657326

IUPAC[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1cccc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2F)C3)c1-c1ncccn1
InChIInChI=1S/C25H22F4N4O/c1-14-4-2-5-18(22(14)23-30-8-3-9-31-23)24(34)33-17-6-7-21(33)15(10-17)11-20-19(26)12-16(13-32-20)25(27,28)29/h2-5,8-9,12-13,15,17,21H,6-7,10-11H2,1H3
InChIKeyGKQWJKUXJKSYRM-UHFFFAOYSA-N
MW470.47 g/mol
LogP5.24
Rot. Bonds4

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

[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 147657326) has the molecular formula C25H22F4N4O and a molecular weight of 470.47 g/mol. Its IUPAC name is [2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID147657326
Molecular FormulaC25H22F4N4O
Molecular Weight470.47 g/mol
Exact Mass470.17
IUPAC Name[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1cccc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2F)C3)c1-c1ncccn1
InChIInChI=1S/C25H22F4N4O/c1-14-4-2-5-18(22(14)23-30-8-3-9-31-23)24(34)33-17-6-7-21(33)15(10-17)11-20-19(26)12-16(13-32-20)25(27,28)29/h2-5,8-9,12-13,15,17,21H,6-7,10-11H2,1H3
InChIKeyGKQWJKUXJKSYRM-UHFFFAOYSA-N
XLogP5.24
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)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
(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
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
CID 23647109
2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(2-(4-methylpiperazin-1-yl)-4-o-tolylpyrimidin-5-yl)propanamide
CID 9873032
5-(4-fluoro-1-{[6-(trifluoromethyl)-2-pyridinyl]acetyl}-2,3-dihydro-1H-indol-5-yl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53469060
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
7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153238800
2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572297
7-[(2-Methylimidazol-1-yl)methyl]-2-[(4-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572325
7-[(2-Methylimidazol-1-yl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572508
7-[(2-Methylimidazol-1-yl)methyl]-2-[(3-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572565

Frequently Asked Questions

What is the IUPAC name of [2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 147657326) is [2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1cccc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2F)C3)c1-c1ncccn1.
What is the InChIKey of [2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is GKQWJKUXJKSYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O/c1-14-4-2-5-18(22(14)23-30-8-3-9-31-23)24(34)33-17-6-7-21(33)15(10-17)11-20-19(26)12-16(13-32-20)25(27,28)29/h2-5,8-9,12-13,15,17,21H,6-7,10-11H2,1H3.
What are the key properties of [2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone?
[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 470.47 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 147657326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).