(5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone

C25H22BrF3N4O — CID 157243795

IUPAC(5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESO=C(c1cc(Br)ccc1-c1ncccn1)N1CC2(CC2)C[C@H]1CCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C25H22BrF3N4O/c26-17-3-7-20(22-30-10-1-11-31-22)21(12-17)23(34)33-15-24(8-9-24)13-19(33)6-5-18-4-2-16(14-32-18)25(27,28)29/h1-4,7,10-12,14,19H,5-6,8-9,13,15H2/t19-/m1/s1
InChIKeyAVNAYKAOPOZWFJ-LJQANCHMSA-N
MW531.38 g/mol
LogP5.95
Rot. Bonds5

About (5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone

(5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone (PubChem CID 157243795) has the molecular formula C25H22BrF3N4O and a molecular weight of 531.38 g/mol. Its IUPAC name is (5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone
PubChem CID157243795
Molecular FormulaC25H22BrF3N4O
Molecular Weight531.38 g/mol
Exact Mass530.09
IUPAC Name(5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESO=C(c1cc(Br)ccc1-c1ncccn1)N1CC2(CC2)C[C@H]1CCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C25H22BrF3N4O/c26-17-3-7-20(22-30-10-1-11-31-22)21(12-17)23(34)33-15-24(8-9-24)13-19(33)6-5-18-4-2-16(14-32-18)25(27,28)29/h1-4,7,10-12,14,19H,5-6,8-9,13,15H2/t19-/m1/s1
InChIKeyAVNAYKAOPOZWFJ-LJQANCHMSA-N
XLogP5.95
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.38
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone with MolForge

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Related Compounds

4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
CID 78129020
(5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
CID 71602542
(5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone
CID 66848761
(2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 149209874
[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 157267037
[6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
CID 78129003
[5-methyl-2-(1H-pyrazol-5-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 148575708
(5-methyl-2-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025218
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[9-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-8-azaspiro[4.5]decan-8-yl]methanone;(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[9-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-8-azaspiro[4.5]decan-8-yl]methanone
CID 158058621
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 130342040
[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 153200448
[(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 166810468

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The IUPAC name of (5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone (CID 157243795) is (5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone.
What is the SMILES notation for (5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The canonical SMILES for (5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone is O=C(c1cc(Br)ccc1-c1ncccn1)N1CC2(CC2)C[C@H]1CCc1ccc(C(F)(F)F)cn1.
What is the InChIKey of (5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The InChIKey is AVNAYKAOPOZWFJ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H22BrF3N4O/c26-17-3-7-20(22-30-10-1-11-31-22)21(12-17)23(34)33-15-24(8-9-24)13-19(33)6-5-18-4-2-16(14-32-18)25(27,28)29/h1-4,7,10-12,14,19H,5-6,8-9,13,15H2/t19-/m1/s1.
What are the key properties of (5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
(5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone has a molecular weight of 531.38 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyrimidin-2-ylphenyl)-[(6R)-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5-azaspiro[2.4]heptan-5-yl]methanone is sourced from PubChem (CID 157243795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).