3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

C20H26F3N5O3 — CID 136860608

About 3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 136860608) has the molecular formula C20H26F3N5O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 136860608
• Molecular Formula: C20H26F3N5O3
• Molecular Weight: 441.45 g/mol
• Exact Mass: 441.20
• IUPAC Name: 3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
• SMILES: COc1cc(CCC(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)(F)F)n4nc(C)cc4N3)C2)on1
• InChI: InChI=1S/C20H26F3N5O3/c1-12-8-17-24-15(10-16(20(21,22)23)28(17)25-12)13-4-3-7-27(11-13)19(29)6-5-14-9-18(30-2)26-31-14/h8-9,13,15-16,24H,3-7,10-11H2,1-2H3/t13-,15+,16-/m1/s1
• InChIKey: YUPGEGQTUIZOPP-VNQPRFMTSA-N
• XLogP: 3.35
• TPSA: 85.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.45
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (CID 136860608) is 3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is COc1cc(CCC(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)(F)F)n4nc(C)cc4N3)C2)on1.

What is the InChIKey of 3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?

The InChIKey is YUPGEGQTUIZOPP-VNQPRFMTSA-N. The full InChI is InChI=1S/C20H26F3N5O3/c1-12-8-17-24-15(10-16(20(21,22)23)28(17)25-12)13-4-3-7-27(11-13)19(29)6-5-14-9-18(30-2)26-31-14/h8-9,13,15-16,24H,3-7,10-11H2,1-2H3/t13-,15+,16-/m1/s1.

What are the key properties of 3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?

3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 441.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 136860608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).