[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone

C20H20F3N7O2 — CID 90405814

IUPAC[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
SMILESCc1cnc(C(=O)N2CCC[C@@H](Oc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIInChI=1S/C20H20F3N7O2/c1-12-8-14(30-27-5-6-28-30)18(26-9-12)19(31)29-7-3-4-15(13(29)2)32-17-11-24-16(10-25-17)20(21,22)23/h5-6,8-11,13,15H,3-4,7H2,1-2H3/t13-,15+/m0/s1
InChIKeyGSANWWWWKBBFLE-DZGCQCFKSA-N
MW447.42 g/mol
LogP2.85
Rot. Bonds4

About [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone

[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone (PubChem CID 90405814) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
PubChem CID90405814
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
SMILESCc1cnc(C(=O)N2CCC[C@@H](Oc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIInChI=1S/C20H20F3N7O2/c1-12-8-14(30-27-5-6-28-30)18(26-9-12)19(31)29-7-3-4-15(13(29)2)32-17-11-24-16(10-25-17)20(21,22)23/h5-6,8-11,13,15H,3-4,7H2,1-2H3/t13-,15+/m0/s1
InChIKeyGSANWWWWKBBFLE-DZGCQCFKSA-N
XLogP2.85
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone?
The IUPAC name of [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone (CID 90405814) is [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone is Cc1cnc(C(=O)N2CCC[C@@H](Oc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1.
What is the InChIKey of [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone?
The InChIKey is GSANWWWWKBBFLE-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c1-12-8-14(30-27-5-6-28-30)18(26-9-12)19(31)29-7-3-4-15(13(29)2)32-17-11-24-16(10-25-17)20(21,22)23/h5-6,8-11,13,15H,3-4,7H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone?
[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone has a molecular weight of 447.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone is sourced from PubChem (CID 90405814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).