[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone

C24H19ClF4N4O — CID 158775135

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1c(F)cccc1-c1ncccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1Cl)C2
InChIInChI=1S/C24H19ClF4N4O/c25-17-11-14(24(27,28)29)12-32-19(17)10-13-9-15-5-6-20(13)33(15)23(34)21-16(3-1-4-18(21)26)22-30-7-2-8-31-22/h1-4,7-8,11-13,15,20H,5-6,9-10H2
InChIKeyIQJLWMSMROWUCJ-UHFFFAOYSA-N
MW490.89 g/mol
LogP5.59
Rot. Bonds4

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone (PubChem CID 158775135) has the molecular formula C24H19ClF4N4O and a molecular weight of 490.89 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
PubChem CID158775135
Molecular FormulaC24H19ClF4N4O
Molecular Weight490.89 g/mol
Exact Mass490.12
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1c(F)cccc1-c1ncccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1Cl)C2
InChIInChI=1S/C24H19ClF4N4O/c25-17-11-14(24(27,28)29)12-32-19(17)10-13-9-15-5-6-20(13)33(15)23(34)21-16(3-1-4-18(21)26)22-30-7-2-8-31-22/h1-4,7-8,11-13,15,20H,5-6,9-10H2
InChIKeyIQJLWMSMROWUCJ-UHFFFAOYSA-N
XLogP5.59
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.89
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone with MolForge

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Related Compounds

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 147459636
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 159697011
(2-fluoro-6-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118882331
(3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 149155408
(3-fluoro-2-pyridin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 148800260
[(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 118868063
[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 159398093
(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118882316
(3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 160674959
(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(4-fluoro-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)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 159062866
(2-fluoro-6-pyrimidin-2-ylphenyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 90414118
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 38682030

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone (CID 158775135) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone is O=C(c1c(F)cccc1-c1ncccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1Cl)C2.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The InChIKey is IQJLWMSMROWUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF4N4O/c25-17-11-14(24(27,28)29)12-32-19(17)10-13-9-15-5-6-20(13)33(15)23(34)21-16(3-1-4-18(21)26)22-30-7-2-8-31-22/h1-4,7-8,11-13,15,20H,5-6,9-10H2.
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone has a molecular weight of 490.89 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 158775135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).