[(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone

C23H22F4N6O2 — CID 176684524

IUPAC[(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1O[C@@H](C)CN(C(=O)c2cc(F)ccc2-c2ncccn2)C1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C23H22F4N6O2/c1-13-12-33(22(34)17-8-15(24)4-5-16(17)21-28-6-3-7-29-21)18(14(2)35-13)9-31-20-11-30-19(10-32-20)23(25,26)27/h3-8,10-11,13-14,18H,9,12H2,1-2H3,(H,31,32)/t13-,14-,18?/m0/s1
InChIKeyJGGVSWITDOOIHZ-QPKCZYJBSA-N
MW490.46 g/mol
LogP3.82
Rot. Bonds5

About [(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone

[(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 176684524) has the molecular formula C23H22F4N6O2 and a molecular weight of 490.46 g/mol. Its IUPAC name is [(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID176684524
Molecular FormulaC23H22F4N6O2
Molecular Weight490.46 g/mol
Exact Mass490.17
IUPAC Name[(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1O[C@@H](C)CN(C(=O)c2cc(F)ccc2-c2ncccn2)C1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C23H22F4N6O2/c1-13-12-33(22(34)17-8-15(24)4-5-16(17)21-28-6-3-7-29-21)18(14(2)35-13)9-31-20-11-30-19(10-32-20)23(25,26)27/h3-8,10-11,13-14,18H,9,12H2,1-2H3,(H,31,32)/t13-,14-,18?/m0/s1
InChIKeyJGGVSWITDOOIHZ-QPKCZYJBSA-N
XLogP3.82
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
(5-methyl-2-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025218
[(7R)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 66848385
[(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen
CID 176684480
(4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123703538
(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123174792
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]methanone
CID 162587362
[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone
CID 176684342
[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 176684329
[2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 52917752
[(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 166810468
(2-fluoro-3-methyl-6-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129026084

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 176684524) is [(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is C[C@@H]1O[C@@H](C)CN(C(=O)c2cc(F)ccc2-c2ncccn2)C1CNc1cnc(C(F)(F)F)cn1.
What is the InChIKey of [(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is JGGVSWITDOOIHZ-QPKCZYJBSA-N. The full InChI is InChI=1S/C23H22F4N6O2/c1-13-12-33(22(34)17-8-15(24)4-5-16(17)21-28-6-3-7-29-21)18(14(2)35-13)9-31-20-11-30-19(10-32-20)23(25,26)27/h3-8,10-11,13-14,18H,9,12H2,1-2H3,(H,31,32)/t13-,14-,18?/m0/s1.
What are the key properties of [(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 490.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2,6-dimethyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 176684524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).