ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-2-(difluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

C25H33F2N3O3 — CID 162516702

About ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-2-(difluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-2-(difluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 162516702) has the molecular formula C25H33F2N3O3 and a molecular weight of 461.55 g/mol. Its IUPAC name is ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-2-(difluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-2-(difluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
• PubChem CID: 162516702
• Molecular Formula: C25H33F2N3O3
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.25
• IUPAC Name: ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-2-(difluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(C(F)F)n([C@H](C)C2CCC(N3CC(OC4CC4)C3)CC2)c2ncccc12
• InChI: InChI=1S/C25H33F2N3O3/c1-3-32-25(31)21-20-5-4-12-28-24(20)30(22(21)23(26)27)15(2)16-6-8-17(9-7-16)29-13-19(14-29)33-18-10-11-18/h4-5,12,15-19,23H,3,6-11,13-14H2,1-2H3/t15-,16?,17?/m1/s1
• InChIKey: KAIFSXMVFGARCW-KLAILNCOSA-N
• XLogP: 5.13
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-2-(difluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?

The IUPAC name of ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-2-(difluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (CID 162516702) is ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-2-(difluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-2-(difluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?

The canonical SMILES for ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-2-(difluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1c(C(F)F)n([C@H](C)C2CCC(N3CC(OC4CC4)C3)CC2)c2ncccc12.

What is the InChIKey of ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-2-(difluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?

The InChIKey is KAIFSXMVFGARCW-KLAILNCOSA-N. The full InChI is InChI=1S/C25H33F2N3O3/c1-3-32-25(31)21-20-5-4-12-28-24(20)30(22(21)23(26)27)15(2)16-6-8-17(9-7-16)29-13-19(14-29)33-18-10-11-18/h4-5,12,15-19,23H,3,6-11,13-14H2,1-2H3/t15-,16?,17?/m1/s1.

What are the key properties of ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-2-(difluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?

ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-2-(difluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 461.55 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-2-(difluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 162516702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).