[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C24H20F4N4O — CID 152967130

IUPAC[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1ccccc1-c1ncc(F)cn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H20F4N4O/c25-16-12-30-22(31-13-16)19-3-1-2-4-20(19)23(33)32-18-7-8-21(32)14(10-18)9-17-6-5-15(11-29-17)24(26,27)28/h1-6,11-14,18,21H,7-10H2
InChIKeyURSWORCWEOPRBK-UHFFFAOYSA-N
MW456.44 g/mol
LogP4.93
Rot. Bonds4

About [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 152967130) has the molecular formula C24H20F4N4O and a molecular weight of 456.44 g/mol. Its IUPAC name is [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID152967130
Molecular FormulaC24H20F4N4O
Molecular Weight456.44 g/mol
Exact Mass456.16
IUPAC Name[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1ccccc1-c1ncc(F)cn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H20F4N4O/c25-16-12-30-22(31-13-16)19-3-1-2-4-20(19)23(33)32-18-7-8-21(32)14(10-18)9-17-6-5-15(11-29-17)24(26,27)28/h1-6,11-14,18,21H,7-10H2
InChIKeyURSWORCWEOPRBK-UHFFFAOYSA-N
XLogP4.93
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge

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Related Compounds

N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
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CID 77106038
N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-2-(4-methylpiperazin-1-yl)-4-o-tolylpyrimidine-5-carboxamide
CID 9850565
6-(4-Fluoro-phenyl)-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-piperidine-1-carbonyl]-indole-1-carboxylic acid dimethylamide
CID 10554403
6-(4-fluorophenyl)-N,N-dimethyl-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidine-1-carbonyl]indole-1-carboxamide
CID 10625893
4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11215471
4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11342334
[4-(4-Methylpyrimidin-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 15950792
4-[[3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 23145852
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 57389723
7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one
CID 71277560
N-ethyl-N-[(2S)-1-[5-(5-fluoro-2-pyridinyl)tetrazol-2-yl]propan-2-yl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 72699430

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 152967130) is [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1ccccc1-c1ncc(F)cn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is URSWORCWEOPRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O/c25-16-12-30-22(31-13-16)19-3-1-2-4-20(19)23(33)32-18-7-8-21(32)14(10-18)9-17-6-5-15(11-29-17)24(26,27)28/h1-6,11-14,18,21H,7-10H2.
What are the key properties of [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 456.44 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 152967130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).