(4,4-difluorocyclohexyl)-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-iodo-7H-cyclopenta[b]pyridin-5-yl]methanone;1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol;4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

C68H81F6IN8O5 — CID 159047924

About (4,4-difluorocyclohexyl)-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-iodo-7H-cyclopenta[b]pyridin-5-yl]methanone;1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol;4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

(4,4-difluorocyclohexyl)-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-iodo-7H-cyclopenta[b]pyridin-5-yl]methanone;1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol;4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 159047924) has the molecular formula C68H81F6IN8O5 and a molecular weight of 1331.34 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-iodo-7H-cyclopenta[b]pyridin-5-yl]methanone;1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol;4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: (4,4-difluorocyclohexyl)-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-iodo-7H-cyclopenta[b]pyridin-5-yl]methanone;1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol;4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 159047924
• Molecular Formula: C68H81F6IN8O5
• Molecular Weight: 1331.34 g/mol
• Exact Mass: 1330.53
• IUPAC Name: (4,4-difluorocyclohexyl)-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-iodo-7H-cyclopenta[b]pyridin-5-yl]methanone;1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol;4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: CCCCC(O)(c1cn(C)c2ncc(-c3c(C)noc3C)cc12)C1CCC(F)(F)CC1.CCCCC(c1cn(C)c2ncc(-c3c(C)noc3C)cc12)C1CCC(F)(F)CC1.Cc1noc(C)c1-c1cnc2c(c1)C(C(=O)C1CCC(F)(F)CC1)=CC2I
• InChI: InChI=1S/C24H31F2N3O2.C24H31F2N3O.C20H19F2IN2O2/c1-5-6-9-24(30,18-7-10-23(25,26)11-8-18)20-14-29(4)22-19(20)12-17(13-27-22)21-15(2)28-31-16(21)3;1-5-6-7-19(17-8-10-24(25,26)11-9-17)21-14-29(4)23-20(21)12-18(13-27-23)22-15(2)28-30-16(22)3;1-10-17(11(2)27-25-10)13-7-14-15(8-16(23)18(14)24-9-13)19(26)12-3-5-20(21,22)6-4-12/h12-14,18,30H,5-11H2,1-4H3;12-14,17,19H,5-11H2,1-4H3;7-9,12,16H,3-6H2,1-2H3
• InChIKey: JWWSWMXQVRGAGI-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 163.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.34
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-iodo-7H-cyclopenta[b]pyridin-5-yl]methanone;1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol;4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of (4,4-difluorocyclohexyl)-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-iodo-7H-cyclopenta[b]pyridin-5-yl]methanone;1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol;4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (CID 159047924) is (4,4-difluorocyclohexyl)-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-iodo-7H-cyclopenta[b]pyridin-5-yl]methanone;1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol;4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for (4,4-difluorocyclohexyl)-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-iodo-7H-cyclopenta[b]pyridin-5-yl]methanone;1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol;4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for (4,4-difluorocyclohexyl)-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-iodo-7H-cyclopenta[b]pyridin-5-yl]methanone;1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol;4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is CCCCC(O)(c1cn(C)c2ncc(-c3c(C)noc3C)cc12)C1CCC(F)(F)CC1.CCCCC(c1cn(C)c2ncc(-c3c(C)noc3C)cc12)C1CCC(F)(F)CC1.Cc1noc(C)c1-c1cnc2c(c1)C(C(=O)C1CCC(F)(F)CC1)=CC2I.

What is the InChIKey of (4,4-difluorocyclohexyl)-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-iodo-7H-cyclopenta[b]pyridin-5-yl]methanone;1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol;4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is JWWSWMXQVRGAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O2.C24H31F2N3O.C20H19F2IN2O2/c1-5-6-9-24(30,18-7-10-23(25,26)11-8-18)20-14-29(4)22-19(20)12-17(13-27-22)21-15(2)28-31-16(21)3;1-5-6-7-19(17-8-10-24(25,26)11-9-17)21-14-29(4)23-20(21)12-18(13-27-23)22-15(2)28-30-16(22)3;1-10-17(11(2)27-25-10)13-7-14-15(8-16(23)18(14)24-9-13)19(26)12-3-5-20(21,22)6-4-12/h12-14,18,30H,5-11H2,1-4H3;12-14,17,19H,5-11H2,1-4H3;7-9,12,16H,3-6H2,1-2H3.

What are the key properties of (4,4-difluorocyclohexyl)-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-iodo-7H-cyclopenta[b]pyridin-5-yl]methanone;1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol;4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?

(4,4-difluorocyclohexyl)-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-iodo-7H-cyclopenta[b]pyridin-5-yl]methanone;1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol;4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 1331.34 g/mol, XLogP of 18.61, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluorocyclohexyl)-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-iodo-7H-cyclopenta[b]pyridin-5-yl]methanone;1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol;4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 159047924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).