(3S)-4-cyclopropyl-1-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one

C21H23F5N4O3 — CID 148645593

About (3S)-4-cyclopropyl-1-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one

(3S)-4-cyclopropyl-1-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one (PubChem CID 148645593) has the molecular formula C21H23F5N4O3 and a molecular weight of 474.43 g/mol. Its IUPAC name is (3S)-4-cyclopropyl-1-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one.

Molecular Properties

• Compound Name: (3S)-4-cyclopropyl-1-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one
• PubChem CID: 148645593
• Molecular Formula: C21H23F5N4O3
• Molecular Weight: 474.43 g/mol
• Exact Mass: 474.17
• IUPAC Name: (3S)-4-cyclopropyl-1-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one
• SMILES: Cc1nc([C@](C)(CC(=O)c2cc(OCC(F)(F)F)c(N3CC(F)(F)C3)cn2)CC2CC2)no1
• InChI: InChI=1S/C21H23F5N4O3/c1-12-28-18(29-33-12)19(2,6-13-3-4-13)7-16(31)14-5-17(32-11-21(24,25)26)15(8-27-14)30-9-20(22,23)10-30/h5,8,13H,3-4,6-7,9-11H2,1-2H3/t19-/m0/s1
• InChIKey: NKWRXGLRTYFBLI-IBGZPJMESA-N
• XLogP: 4.50
• TPSA: 81.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.43
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-4-cyclopropyl-1-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one?

The IUPAC name of (3S)-4-cyclopropyl-1-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one (CID 148645593) is (3S)-4-cyclopropyl-1-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one.

What is the SMILES notation for (3S)-4-cyclopropyl-1-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one?

The canonical SMILES for (3S)-4-cyclopropyl-1-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one is Cc1nc([C@](C)(CC(=O)c2cc(OCC(F)(F)F)c(N3CC(F)(F)C3)cn2)CC2CC2)no1.

What is the InChIKey of (3S)-4-cyclopropyl-1-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one?

The InChIKey is NKWRXGLRTYFBLI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23F5N4O3/c1-12-28-18(29-33-12)19(2,6-13-3-4-13)7-16(31)14-5-17(32-11-21(24,25)26)15(8-27-14)30-9-20(22,23)10-30/h5,8,13H,3-4,6-7,9-11H2,1-2H3/t19-/m0/s1.

What are the key properties of (3S)-4-cyclopropyl-1-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one?

(3S)-4-cyclopropyl-1-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one has a molecular weight of 474.43 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-cyclopropyl-1-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one is sourced from PubChem (CID 148645593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).