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

C23H19F4N5O — CID 149404591

IUPAC(5-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cc(F)ccc1-c1ncccn1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H19F4N5O/c24-14-2-4-17(21-28-6-1-7-29-21)18(10-14)22(33)32-16-3-5-19(32)13(9-16)8-15-11-31-20(12-30-15)23(25,26)27/h1-2,4,6-7,10-13,16,19H,3,5,8-9H2
InChIKeyYQAPOQZJQUCLBJ-UHFFFAOYSA-N
MW457.43 g/mol
LogP4.33
Rot. Bonds4

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

(5-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 149404591) has the molecular formula C23H19F4N5O and a molecular weight of 457.43 g/mol. Its IUPAC name is (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID149404591
Molecular FormulaC23H19F4N5O
Molecular Weight457.43 g/mol
Exact Mass457.15
IUPAC Name(5-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cc(F)ccc1-c1ncccn1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H19F4N5O/c24-14-2-4-17(21-28-6-1-7-29-21)18(10-14)22(33)32-16-3-5-19(32)13(9-16)8-15-11-31-20(12-30-15)23(25,26)27/h1-2,4,6-7,10-13,16,19H,3,5,8-9H2
InChIKeyYQAPOQZJQUCLBJ-UHFFFAOYSA-N
XLogP4.33
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)carbonyl)phenyl)-5-fluoro-4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)pyrimidin-2-amine
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4-(8-amino-3-((6R,8aS)-octahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902377
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CID 77105257
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
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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
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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
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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 149404591) is (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cc(F)ccc1-c1ncccn1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is YQAPOQZJQUCLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5O/c24-14-2-4-17(21-28-6-1-7-29-21)18(10-14)22(33)32-16-3-5-19(32)13(9-16)8-15-11-31-20(12-30-15)23(25,26)27/h1-2,4,6-7,10-13,16,19H,3,5,8-9H2.
What are the key properties of (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(5-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 457.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 149404591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).