3-(6-chloro-3-pyridinyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]propan-1-one;methyl 2-[4-[4-[3-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-oxopropyl]phenyl]triazol-1-yl]acetate

C67H74ClN11O15 — CID 157270422

About 3-(6-chloro-3-pyridinyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]propan-1-one;methyl 2-[4-[4-[3-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-oxopropyl]phenyl]triazol-1-yl]acetate

3-(6-chloro-3-pyridinyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]propan-1-one;methyl 2-[4-[4-[3-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-oxopropyl]phenyl]triazol-1-yl]acetate (PubChem CID 157270422) has the molecular formula C67H74ClN11O15 and a molecular weight of 1308.84 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]propan-1-one;methyl 2-[4-[4-[3-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-oxopropyl]phenyl]triazol-1-yl]acetate.

Molecular Properties

• Compound Name: 3-(6-chloro-3-pyridinyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]propan-1-one;methyl 2-[4-[4-[3-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-oxopropyl]phenyl]triazol-1-yl]acetate
• PubChem CID: 157270422
• Molecular Formula: C67H74ClN11O15
• Molecular Weight: 1308.84 g/mol
• Exact Mass: 1307.51
• IUPAC Name: 3-(6-chloro-3-pyridinyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]propan-1-one;methyl 2-[4-[4-[3-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-oxopropyl]phenyl]triazol-1-yl]acetate
• SMILES: COC(=O)Cn1cc(-c2ccc(CCC(=O)[C@@H]3C[C@@H](O)CN3C(=O)Cc3cc(C)no3)cc2)nn1.COc1ccc(-c2ccc(CCC(=O)[C@@H]3C[C@@H](O)CN3C(=O)Cc3cc(C)no3)cc2)cn1.Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(Cl)nc2)on1
• InChI: InChI=1S/C25H27N3O5.C24H27N5O6.C18H20ClN3O4/c1-16-11-21(33-27-16)13-25(31)28-15-20(29)12-22(28)23(30)9-5-17-3-6-18(7-4-17)19-8-10-24(32-2)26-14-19;1-15-9-19(35-26-15)11-23(32)29-12-18(30)10-21(29)22(31)8-5-16-3-6-17(7-4-16)20-13-28(27-25-20)14-24(33)34-2;1-11-6-14(26-21-11)8-18(25)22-10-13(23)7-15(22)16(24)4-2-12-3-5-17(19)20-9-12/h3-4,6-8,10-11,14,20,22,29H,5,9,12-13,15H2,1-2H3;3-4,6-7,9,13,18,21,30H,5,8,10-12,14H2,1-2H3;3,5-6,9,13,15,23H,2,4,7-8,10H2,1H3/t20-,22+;18-,21+;13-,15+/m111/s1
• InChIKey: AYLXKUHRCMDXJQ-GAJSLATCSA-N
• XLogP: 5.62
• TPSA: 342.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.84
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]propan-1-one;methyl 2-[4-[4-[3-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-oxopropyl]phenyl]triazol-1-yl]acetate?

The IUPAC name of 3-(6-chloro-3-pyridinyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]propan-1-one;methyl 2-[4-[4-[3-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-oxopropyl]phenyl]triazol-1-yl]acetate (CID 157270422) is 3-(6-chloro-3-pyridinyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]propan-1-one;methyl 2-[4-[4-[3-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-oxopropyl]phenyl]triazol-1-yl]acetate.

What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]propan-1-one;methyl 2-[4-[4-[3-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-oxopropyl]phenyl]triazol-1-yl]acetate?

The canonical SMILES for 3-(6-chloro-3-pyridinyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]propan-1-one;methyl 2-[4-[4-[3-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-oxopropyl]phenyl]triazol-1-yl]acetate is COC(=O)Cn1cc(-c2ccc(CCC(=O)[C@@H]3C[C@@H](O)CN3C(=O)Cc3cc(C)no3)cc2)nn1.COc1ccc(-c2ccc(CCC(=O)[C@@H]3C[C@@H](O)CN3C(=O)Cc3cc(C)no3)cc2)cn1.Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(Cl)nc2)on1.

What is the InChIKey of 3-(6-chloro-3-pyridinyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]propan-1-one;methyl 2-[4-[4-[3-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-oxopropyl]phenyl]triazol-1-yl]acetate?

The InChIKey is AYLXKUHRCMDXJQ-GAJSLATCSA-N. The full InChI is InChI=1S/C25H27N3O5.C24H27N5O6.C18H20ClN3O4/c1-16-11-21(33-27-16)13-25(31)28-15-20(29)12-22(28)23(30)9-5-17-3-6-18(7-4-17)19-8-10-24(32-2)26-14-19;1-15-9-19(35-26-15)11-23(32)29-12-18(30)10-21(29)22(31)8-5-16-3-6-17(7-4-16)20-13-28(27-25-20)14-24(33)34-2;1-11-6-14(26-21-11)8-18(25)22-10-13(23)7-15(22)16(24)4-2-12-3-5-17(19)20-9-12/h3-4,6-8,10-11,14,20,22,29H,5,9,12-13,15H2,1-2H3;3-4,6-7,9,13,18,21,30H,5,8,10-12,14H2,1-2H3;3,5-6,9,13,15,23H,2,4,7-8,10H2,1H3/t20-,22+;18-,21+;13-,15+/m111/s1.

What are the key properties of 3-(6-chloro-3-pyridinyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]propan-1-one;methyl 2-[4-[4-[3-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-oxopropyl]phenyl]triazol-1-yl]acetate?

3-(6-chloro-3-pyridinyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]propan-1-one;methyl 2-[4-[4-[3-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-oxopropyl]phenyl]triazol-1-yl]acetate has a molecular weight of 1308.84 g/mol, XLogP of 5.62, 23 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-3-pyridinyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]propan-1-one;methyl 2-[4-[4-[3-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-oxopropyl]phenyl]triazol-1-yl]acetate is sourced from PubChem (CID 157270422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).