[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-5-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone

C23H25F5N8O — CID 166047567

IUPAC[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-5-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
SMILESCCn1nc(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)c(-c2ncccn2)c1C
InChIInChI=1S/C23H25F5N8O/c1-4-36-14(3)17(19-29-6-5-7-30-19)18(34-36)20(37)35-12-22(24,25)8-13(2)16(35)11-33-21-31-9-15(10-32-21)23(26,27)28/h5-7,9-10,13,16H,4,8,11-12H2,1-3H3,(H,31,32,33)/t13-,16-/m1/s1
InChIKeyOXNITSHFIVXFQB-CZUORRHYSA-N
MW524.50 g/mol
LogP4.08
Rot. Bonds6

About [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-5-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-5-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (PubChem CID 166047567) has the molecular formula C23H25F5N8O and a molecular weight of 524.50 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-5-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-5-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
PubChem CID166047567
Molecular FormulaC23H25F5N8O
Molecular Weight524.50 g/mol
Exact Mass524.21
IUPAC Name[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-5-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
SMILESCCn1nc(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)c(-c2ncccn2)c1C
InChIInChI=1S/C23H25F5N8O/c1-4-36-14(3)17(19-29-6-5-7-30-19)18(34-36)20(37)35-12-22(24,25)8-13(2)16(35)11-33-21-31-9-15(10-32-21)23(26,27)28/h5-7,9-10,13,16H,4,8,11-12H2,1-3H3,(H,31,32,33)/t13-,16-/m1/s1
InChIKeyOXNITSHFIVXFQB-CZUORRHYSA-N
XLogP4.08
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 138624244
[(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
[(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
[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone
CID 166047564
[(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
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 130341596
[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 167042388
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 130341769
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 130341763
[(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]amino]methyl]piperidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 130341600
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-5-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-5-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (CID 166047567) is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-5-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-5-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-5-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is CCn1nc(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)c(-c2ncccn2)c1C.
What is the InChIKey of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-5-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The InChIKey is OXNITSHFIVXFQB-CZUORRHYSA-N. The full InChI is InChI=1S/C23H25F5N8O/c1-4-36-14(3)17(19-29-6-5-7-30-19)18(34-36)20(37)35-12-22(24,25)8-13(2)16(35)11-33-21-31-9-15(10-32-21)23(26,27)28/h5-7,9-10,13,16H,4,8,11-12H2,1-3H3,(H,31,32,33)/t13-,16-/m1/s1.
What are the key properties of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-5-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-5-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone has a molecular weight of 524.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-5-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 166047567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).