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

C24H18F6N4O — CID 146764121

IUPAC[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncc(F)cn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1F)C2
InChIInChI=1S/C24H18F6N4O/c25-14-10-32-22(33-11-14)21-16(2-1-3-17(21)26)23(35)34-15-4-5-20(34)12(6-15)7-19-18(27)8-13(9-31-19)24(28,29)30/h1-3,8-12,15,20H,4-7H2
InChIKeyRQCGBAOWXIZJTF-UHFFFAOYSA-N
MW492.42 g/mol
LogP5.21
Rot. Bonds4

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

[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 146764121) has the molecular formula C24H18F6N4O and a molecular weight of 492.42 g/mol. Its IUPAC name is [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID146764121
Molecular FormulaC24H18F6N4O
Molecular Weight492.42 g/mol
Exact Mass492.14
IUPAC Name[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncc(F)cn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1F)C2
InChIInChI=1S/C24H18F6N4O/c25-14-10-32-22(33-11-14)21-16(2-1-3-17(21)26)23(35)34-15-4-5-20(34)12(6-15)7-19-18(27)8-13(9-31-19)24(28,29)30/h1-3,8-12,15,20H,4-7H2
InChIKeyRQCGBAOWXIZJTF-UHFFFAOYSA-N
XLogP5.21
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-2-(4-methylpiperazin-1-yl)-4-o-tolylpyrimidine-5-carboxamide
CID 9850565
7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one
CID 71277560
[3-[2-Methyl-6-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 86342000
[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 90409007
[1-(5-fluoropyridin-2-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 90409637
(3-fluoro-2-(pyrimidin-2-yl)phenyl)((1S,2R,4R)-2-((5-(trifluoromethyl)pyridin-2-yl)amino)-7-azabicyclo[2.2.1]heptan-7-yl)methanone
CID 90411831
(4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412156
(2-fluoro-6-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412159
(3-fluoro-2-(pyrimidin-2-yl)phenyl)((1S,2R,4R)-2-((5-(trifluoromethyl)pyrazin-2-yl)amino)-7-azabicyclo[2.2.1]heptan-7-yl)methanone
CID 90412187
(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90413401
(2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 117604920
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118868033

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 146764121) is [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cccc(F)c1-c1ncc(F)cn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1F)C2.
What is the InChIKey of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is RQCGBAOWXIZJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N4O/c25-14-10-32-22(33-11-14)21-16(2-1-3-17(21)26)23(35)34-15-4-5-20(34)12(6-15)7-19-18(27)8-13(9-31-19)24(28,29)30/h1-3,8-12,15,20H,4-7H2.
What are the key properties of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 492.42 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 146764121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).