[(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone

C25H24F3N5O — CID 118939626

IUPAC[(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone
SMILESCC[C@@H]1[C@H]2C[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1ccccc1-c1ncccn1
InChIInChI=1S/C25H24F3N5O/c1-2-20-15-12-19(32-22-9-8-16(14-31-22)25(26,27)28)21(13-15)33(20)24(34)18-7-4-3-6-17(18)23-29-10-5-11-30-23/h3-11,14-15,19-21H,2,12-13H2,1H3,(H,31,32)/t15-,19+,20+,21-/m0/s1
InChIKeySNCVXUIETCYYCR-NOOVBMIQSA-N
MW467.50 g/mol
LogP5.05
Rot. Bonds5

About [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone

[(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118939626) has the molecular formula C25H24F3N5O and a molecular weight of 467.50 g/mol. Its IUPAC name is [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone
PubChem CID118939626
Molecular FormulaC25H24F3N5O
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name[(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone
SMILESCC[C@@H]1[C@H]2C[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1ccccc1-c1ncccn1
InChIInChI=1S/C25H24F3N5O/c1-2-20-15-12-19(32-22-9-8-16(14-31-22)25(26,27)28)21(13-15)33(20)24(34)18-7-4-3-6-17(18)23-29-10-5-11-30-23/h3-11,14-15,19-21H,2,12-13H2,1H3,(H,31,32)/t15-,19+,20+,21-/m0/s1
InChIKeySNCVXUIETCYYCR-NOOVBMIQSA-N
XLogP5.05
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone (CID 118939626) is [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone is CC[C@@H]1[C@H]2C[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1ccccc1-c1ncccn1.
What is the InChIKey of [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is SNCVXUIETCYYCR-NOOVBMIQSA-N. The full InChI is InChI=1S/C25H24F3N5O/c1-2-20-15-12-19(32-22-9-8-16(14-31-22)25(26,27)28)21(13-15)33(20)24(34)18-7-4-3-6-17(18)23-29-10-5-11-30-23/h3-11,14-15,19-21H,2,12-13H2,1H3,(H,31,32)/t15-,19+,20+,21-/m0/s1.
What are the key properties of [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone?
[(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 467.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118939626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).