[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone

C22H22F5N7O3 — CID 176684262

IUPAC[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone
SMILESCOc1ccc(-c2c(C(=O)N3CC(F)(F)O[C@@H](C)[C@H]3CNc3cnc(C(F)(F)F)cn3)ncn2C)nc1
InChIInChI=1S/C22H22F5N7O3/c1-12-15(7-30-17-9-29-16(8-31-17)22(25,26)27)34(10-21(23,24)37-12)20(35)18-19(33(2)11-32-18)14-5-4-13(36-3)6-28-14/h4-6,8-9,11-12,15H,7,10H2,1-3H3,(H,30,31)/t12-,15+/m0/s1
InChIKeyYBFIASHHEFQEOE-SWLSCSKDSA-N
MW527.45 g/mol
LogP3.23
Rot. Bonds6

About [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone

[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone (PubChem CID 176684262) has the molecular formula C22H22F5N7O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone.

Molecular Properties

Compound Name[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone
PubChem CID176684262
Molecular FormulaC22H22F5N7O3
Molecular Weight527.45 g/mol
Exact Mass527.17
IUPAC Name[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone
SMILESCOc1ccc(-c2c(C(=O)N3CC(F)(F)O[C@@H](C)[C@H]3CNc3cnc(C(F)(F)F)cn3)ncn2C)nc1
InChIInChI=1S/C22H22F5N7O3/c1-12-15(7-30-17-9-29-16(8-31-17)22(25,26)27)34(10-21(23,24)37-12)20(35)18-19(33(2)11-32-18)14-5-4-13(36-3)6-28-14/h4-6,8-9,11-12,15H,7,10H2,1-3H3,(H,30,31)/t12-,15+/m0/s1
InChIKeyYBFIASHHEFQEOE-SWLSCSKDSA-N
XLogP3.23
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(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
[4-(5-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]-[(2S)-2-methyl-3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]methanone
CID 176684468
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130341516
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 138624144
[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 153062760
(3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 167042438
[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone
CID 147827206
[(5R,6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone
CID 176684334
[(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone
CID 176684291
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130341501
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone
CID 138624274

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone?
The IUPAC name of [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone (CID 176684262) is [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone.
What is the SMILES notation for [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone?
The canonical SMILES for [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone is COc1ccc(-c2c(C(=O)N3CC(F)(F)O[C@@H](C)[C@H]3CNc3cnc(C(F)(F)F)cn3)ncn2C)nc1.
What is the InChIKey of [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone?
The InChIKey is YBFIASHHEFQEOE-SWLSCSKDSA-N. The full InChI is InChI=1S/C22H22F5N7O3/c1-12-15(7-30-17-9-29-16(8-31-17)22(25,26)27)34(10-21(23,24)37-12)20(35)18-19(33(2)11-32-18)14-5-4-13(36-3)6-28-14/h4-6,8-9,11-12,15H,7,10H2,1-3H3,(H,30,31)/t12-,15+/m0/s1.
What are the key properties of [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone?
[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone has a molecular weight of 527.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[5-(5-methoxy-2-pyridinyl)-1-methylimidazol-4-yl]methanone is sourced from PubChem (CID 176684262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).