[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

C20H21F3N8O — CID 90406151

IUPAC[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(-n2ccnn2)n1
InChIInChI=1S/C20H21F3N8O/c1-12-5-6-15(17(27-12)31-9-7-26-29-31)18(32)30-8-3-4-16(13(30)2)28-19-24-10-14(11-25-19)20(21,22)23/h5-7,9-11,13,16H,3-4,8H2,1-2H3,(H,24,25,28)/t13-,16+/m0/s1
InChIKeyICEDUEFIYVQEDT-XJKSGUPXSA-N
MW446.44 g/mol
LogP2.88
Rot. Bonds4

About [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 90406151) has the molecular formula C20H21F3N8O and a molecular weight of 446.44 g/mol. Its IUPAC name is [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
PubChem CID90406151
Molecular FormulaC20H21F3N8O
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Name[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(-n2ccnn2)n1
InChIInChI=1S/C20H21F3N8O/c1-12-5-6-15(17(27-12)31-9-7-26-29-31)18(32)30-8-3-4-16(13(30)2)28-19-24-10-14(11-25-19)20(21,22)23/h5-7,9-11,13,16H,3-4,8H2,1-2H3,(H,24,25,28)/t13-,16+/m0/s1
InChIKeyICEDUEFIYVQEDT-XJKSGUPXSA-N
XLogP2.88
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (CID 90406151) is [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(-n2ccnn2)n1.
What is the InChIKey of [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is ICEDUEFIYVQEDT-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H21F3N8O/c1-12-5-6-15(17(27-12)31-9-7-26-29-31)18(32)30-8-3-4-16(13(30)2)28-19-24-10-14(11-25-19)20(21,22)23/h5-7,9-11,13,16H,3-4,8H2,1-2H3,(H,24,25,28)/t13-,16+/m0/s1.
What are the key properties of [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 446.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 90406151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).