[(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

C21H20F5N7O2 — CID 176684329

IUPAC[(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
SMILESC[C@@H]1OC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)[C@@H]1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H20F5N7O2/c1-12-15(9-30-16-5-4-13(8-29-16)21(24,25)26)33(11-20(22,23)35-12)19(34)17-14(10-32(2)31-17)18-27-6-3-7-28-18/h3-8,10,12,15H,9,11H2,1-2H3,(H,29,30)/t12-,15+/m0/s1
InChIKeyQCULKKMEOXMRMR-SWLSCSKDSA-N
MW497.43 g/mol
LogP3.23
Rot. Bonds5

About [(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

[(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 (PubChem CID 176684329) has the molecular formula C21H20F5N7O2 and a molecular weight of 497.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID176684329
Molecular FormulaC21H20F5N7O2
Molecular Weight497.43 g/mol
Exact Mass497.16
IUPAC Name[(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
SMILESC[C@@H]1OC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)[C@@H]1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H20F5N7O2/c1-12-15(9-30-16-5-4-13(8-29-16)21(24,25)26)33(11-20(22,23)35-12)19(34)17-14(10-32(2)31-17)18-27-6-3-7-28-18/h3-8,10,12,15H,9,11H2,1-2H3,(H,29,30)/t12-,15+/m0/s1
InChIKeyQCULKKMEOXMRMR-SWLSCSKDSA-N
XLogP3.23
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone
CID 146799879
[(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
[(3R)-5,5-difluoro-2-[[[4-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 166648369
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 130298545
[(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 130298567
CID 176684228
CID 176684228
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(4-methylpyrimidin-2-yl)pyrazol-3-yl]methanone
CID 130298671
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone
CID 130342235
[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone
CID 138624143
[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 130298645
[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone
CID 130341544
[(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone
CID 130298604

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1OC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)[C@@H]1CNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of [(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?
The InChIKey is QCULKKMEOXMRMR-SWLSCSKDSA-N. The full InChI is InChI=1S/C21H20F5N7O2/c1-12-15(9-30-16-5-4-13(8-29-16)21(24,25)26)33(11-20(22,23)35-12)19(34)17-14(10-32(2)31-17)18-27-6-3-7-28-18/h3-8,10,12,15H,9,11H2,1-2H3,(H,29,30)/t12-,15+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 497.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 176684329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).