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

C21H22F3N7O — CID 90405769

IUPAC[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)n1
InChIInChI=1S/C21H22F3N7O/c1-13-5-7-16(19(28-13)31-26-9-10-27-31)20(32)30-11-3-4-17(14(30)2)29-18-8-6-15(12-25-18)21(22,23)24/h5-10,12,14,17H,3-4,11H2,1-2H3,(H,25,29)/t14-,17+/m0/s1
InChIKeyVNVKHTSBNSOHFL-WMLDXEAASA-N
MW445.45 g/mol
LogP3.49
Rot. Bonds4

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

[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 90405769) has the molecular formula C21H22F3N7O and a molecular weight of 445.45 g/mol. Its IUPAC name is [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID90405769
Molecular FormulaC21H22F3N7O
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC Name[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)n1
InChIInChI=1S/C21H22F3N7O/c1-13-5-7-16(19(28-13)31-26-9-10-27-31)20(32)30-11-3-4-17(14(30)2)29-18-8-6-15(12-25-18)21(22,23)24/h5-10,12,14,17H,3-4,11H2,1-2H3,(H,25,29)/t14-,17+/m0/s1
InChIKeyVNVKHTSBNSOHFL-WMLDXEAASA-N
XLogP3.49
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 90405769) is [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)n1.
What is the InChIKey of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is VNVKHTSBNSOHFL-WMLDXEAASA-N. The full InChI is InChI=1S/C21H22F3N7O/c1-13-5-7-16(19(28-13)31-26-9-10-27-31)20(32)30-11-3-4-17(14(30)2)29-18-8-6-15(12-25-18)21(22,23)24/h5-10,12,14,17H,3-4,11H2,1-2H3,(H,25,29)/t14-,17+/m0/s1.
What are the key properties of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 445.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 90405769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).