1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[2-(5,5-diphenyl-4H-1,2-oxazol-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3S)-spiro[1,2-dihydroindene-3,5'-4H-1,2-oxazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C94H124F4N14O14 — CID 160663739

About 1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[2-(5,5-diphenyl-4H-1,2-oxazol-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3S)-spiro[1,2-dihydroindene-3,5'-4H-1,2-oxazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[2-(5,5-diphenyl-4H-1,2-oxazol-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3S)-spiro[1,2-dihydroindene-3,5'-4H-1,2-oxazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 160663739) has the molecular formula C94H124F4N14O14 and a molecular weight of 1750.10 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[2-(5,5-diphenyl-4H-1,2-oxazol-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3S)-spiro[1,2-dihydroindene-3,5'-4H-1,2-oxazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[2-(5,5-diphenyl-4H-1,2-oxazol-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3S)-spiro[1,2-dihydroindene-3,5'-4H-1,2-oxazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
• PubChem CID: 160663739
• Molecular Formula: C94H124F4N14O14
• Molecular Weight: 1750.10 g/mol
• Exact Mass: 1748.94
• IUPAC Name: 1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[2-(5,5-diphenyl-4H-1,2-oxazol-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3S)-spiro[1,2-dihydroindene-3,5'-4H-1,2-oxazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
• SMILES: Cc1cc(C(C(=O)N2CC(O)CC2C2=NOC(c3ccccc3)(c3ccccc3)C2)C(C)C)on1.Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C2=NN(CC(C)(F)F)C(C)(C)C2)C(C)C)on1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=NN(CC(C)(F)F)C(C)(C)C2)C(C)C)on1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=NO[C@@]3(CCc4ccccc43)C2)C(C)C)on1
• InChI: InChI=1S/C28H31N3O4.C24H29N3O4.2C21H32F2N4O3/c1-18(2)26(25-14-19(3)29-34-25)27(33)31-17-22(32)15-24(31)23-16-28(35-30-23,20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-14(2)22(21-10-15(3)25-30-21)23(29)27-13-17(28)11-20(27)19-12-24(31-26-19)9-8-16-6-4-5-7-18(16)24;2*1-12(2)18(17-7-13(3)25-30-17)19(29)26-10-14(28)8-16(26)15-9-20(4,5)27(24-15)11-21(6,22)23/h4-14,18,22,24,26,32H,15-17H2,1-3H3;4-7,10,14,17,20,22,28H,8-9,11-13H2,1-3H3;2*7,12,14,16,18,28H,8-11H2,1-6H3/t;17-,20+,22-,24+;14-,16+,18?;14-,16+,18-/m.111/s1
• InChIKey: RMAAXRGBLVSYEU-FXOWUFOQSA-N
• XLogP: 14.07
• TPSA: 340.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.10
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[2-(5,5-diphenyl-4H-1,2-oxazol-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3S)-spiro[1,2-dihydroindene-3,5'-4H-1,2-oxazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The IUPAC name of 1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[2-(5,5-diphenyl-4H-1,2-oxazol-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3S)-spiro[1,2-dihydroindene-3,5'-4H-1,2-oxazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 160663739) is 1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[2-(5,5-diphenyl-4H-1,2-oxazol-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3S)-spiro[1,2-dihydroindene-3,5'-4H-1,2-oxazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

What is the SMILES notation for 1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[2-(5,5-diphenyl-4H-1,2-oxazol-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3S)-spiro[1,2-dihydroindene-3,5'-4H-1,2-oxazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The canonical SMILES for 1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[2-(5,5-diphenyl-4H-1,2-oxazol-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3S)-spiro[1,2-dihydroindene-3,5'-4H-1,2-oxazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is Cc1cc(C(C(=O)N2CC(O)CC2C2=NOC(c3ccccc3)(c3ccccc3)C2)C(C)C)on1.Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C2=NN(CC(C)(F)F)C(C)(C)C2)C(C)C)on1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=NN(CC(C)(F)F)C(C)(C)C2)C(C)C)on1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=NO[C@@]3(CCc4ccccc43)C2)C(C)C)on1.

What is the InChIKey of 1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[2-(5,5-diphenyl-4H-1,2-oxazol-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3S)-spiro[1,2-dihydroindene-3,5'-4H-1,2-oxazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The InChIKey is RMAAXRGBLVSYEU-FXOWUFOQSA-N. The full InChI is InChI=1S/C28H31N3O4.C24H29N3O4.2C21H32F2N4O3/c1-18(2)26(25-14-19(3)29-34-25)27(33)31-17-22(32)15-24(31)23-16-28(35-30-23,20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-14(2)22(21-10-15(3)25-30-21)23(29)27-13-17(28)11-20(27)19-12-24(31-26-19)9-8-16-6-4-5-7-18(16)24;2*1-12(2)18(17-7-13(3)25-30-17)19(29)26-10-14(28)8-16(26)15-9-20(4,5)27(24-15)11-21(6,22)23/h4-14,18,22,24,26,32H,15-17H2,1-3H3;4-7,10,14,17,20,22,28H,8-9,11-13H2,1-3H3;2*7,12,14,16,18,28H,8-11H2,1-6H3/t;17-,20+,22-,24+;14-,16+,18?;14-,16+,18-/m.111/s1.

What are the key properties of 1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[2-(5,5-diphenyl-4H-1,2-oxazol-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3S)-spiro[1,2-dihydroindene-3,5'-4H-1,2-oxazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[2-(5,5-diphenyl-4H-1,2-oxazol-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3S)-spiro[1,2-dihydroindene-3,5'-4H-1,2-oxazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 1750.10 g/mol, XLogP of 14.07, 22 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-2-[1-(2,2-difluoropropyl)-5,5-dimethyl-4H-pyrazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[2-(5,5-diphenyl-4H-1,2-oxazol-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3S)-spiro[1,2-dihydroindene-3,5'-4H-1,2-oxazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 160663739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).