(5-tert-butyl-1,2-oxazol-3-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone

C20H24F2N6O2 — CID 139482004

IUPAC(5-tert-butyl-1,2-oxazol-3-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2cc(C(C)(C)C)on2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C20H24F2N6O2/c1-11-5-6-27(18(29)14-8-16(30-26-14)20(2,3)4)9-12(11)15-7-13(17(21)22)25-19-23-10-24-28(15)19/h7-8,10-12,17H,5-6,9H2,1-4H3/t11-,12-/m1/s1
InChIKeyMLSFBBPPNTUGOC-VXGBXAGGSA-N
MW418.45 g/mol
LogP3.61
Rot. Bonds3

About (5-tert-butyl-1,2-oxazol-3-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone

(5-tert-butyl-1,2-oxazol-3-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 139482004) has the molecular formula C20H24F2N6O2 and a molecular weight of 418.45 g/mol. Its IUPAC name is (5-tert-butyl-1,2-oxazol-3-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-tert-butyl-1,2-oxazol-3-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
PubChem CID139482004
Molecular FormulaC20H24F2N6O2
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name(5-tert-butyl-1,2-oxazol-3-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2cc(C(C)(C)C)on2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C20H24F2N6O2/c1-11-5-6-27(18(29)14-8-16(30-26-14)20(2,3)4)9-12(11)15-7-13(17(21)22)25-19-23-10-24-28(15)19/h7-8,10-12,17H,5-6,9H2,1-4H3/t11-,12-/m1/s1
InChIKeyMLSFBBPPNTUGOC-VXGBXAGGSA-N
XLogP3.61
TPSA89.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1,2-oxazol-3-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (5-tert-butyl-1,2-oxazol-3-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone (CID 139482004) is (5-tert-butyl-1,2-oxazol-3-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (5-tert-butyl-1,2-oxazol-3-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (5-tert-butyl-1,2-oxazol-3-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone is C[C@@H]1CCN(C(=O)c2cc(C(C)(C)C)on2)C[C@H]1c1cc(C(F)F)nc2ncnn12.
What is the InChIKey of (5-tert-butyl-1,2-oxazol-3-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The InChIKey is MLSFBBPPNTUGOC-VXGBXAGGSA-N. The full InChI is InChI=1S/C20H24F2N6O2/c1-11-5-6-27(18(29)14-8-16(30-26-14)20(2,3)4)9-12(11)15-7-13(17(21)22)25-19-23-10-24-28(15)19/h7-8,10-12,17H,5-6,9H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of (5-tert-butyl-1,2-oxazol-3-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
(5-tert-butyl-1,2-oxazol-3-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 418.45 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1,2-oxazol-3-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 139482004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).