ethyl 2-[[6-[[(1S,2S)-2-[(2,2-dideuterio-2-fluoroethoxy)methyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate

C25H38FN3O6 — CID 171472425

About ethyl 2-[[6-[[(1S,2S)-2-[(2,2-dideuterio-2-fluoroethoxy)methyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate

ethyl 2-[[6-[[(1S,2S)-2-[(2,2-dideuterio-2-fluoroethoxy)methyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate (PubChem CID 171472425) has the molecular formula C25H38FN3O6 and a molecular weight of 497.60 g/mol. Its IUPAC name is ethyl 2-[[6-[[(1S,2S)-2-[(2,2-dideuterio-2-fluoroethoxy)methyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate.

Molecular Properties

• Compound Name: ethyl 2-[[6-[[(1S,2S)-2-[(2,2-dideuterio-2-fluoroethoxy)methyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate
• PubChem CID: 171472425
• Molecular Formula: C25H38FN3O6
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.29
• IUPAC Name: ethyl 2-[[6-[[(1S,2S)-2-[(2,2-dideuterio-2-fluoroethoxy)methyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate
• SMILES: [2H]C([2H])(F)COC[C@H]1C[C@@H]1COc1nc(C(=O)NC(CC)(CC)C(=O)OCC)ccc1N1CC(OC)C1
• InChI: InChI=1S/C25H38FN3O6/c1-5-25(6-2,24(31)34-7-3)28-22(30)20-8-9-21(29-13-19(14-29)32-4)23(27-20)35-16-18-12-17(18)15-33-11-10-26/h8-9,17-19H,5-7,10-16H2,1-4H3,(H,28,30)/t17-,18-/m1/s1/i10D2
• InChIKey: YPEOHYPTYUXHAK-XTXBQTQWSA-N
• XLogP: 2.77
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[[(1S,2S)-2-[(2,2-dideuterio-2-fluoroethoxy)methyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate?

The IUPAC name of ethyl 2-[[6-[[(1S,2S)-2-[(2,2-dideuterio-2-fluoroethoxy)methyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate (CID 171472425) is ethyl 2-[[6-[[(1S,2S)-2-[(2,2-dideuterio-2-fluoroethoxy)methyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate.

What is the SMILES notation for ethyl 2-[[6-[[(1S,2S)-2-[(2,2-dideuterio-2-fluoroethoxy)methyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate?

The canonical SMILES for ethyl 2-[[6-[[(1S,2S)-2-[(2,2-dideuterio-2-fluoroethoxy)methyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate is [2H]C([2H])(F)COC[C@H]1C[C@@H]1COc1nc(C(=O)NC(CC)(CC)C(=O)OCC)ccc1N1CC(OC)C1.

What is the InChIKey of ethyl 2-[[6-[[(1S,2S)-2-[(2,2-dideuterio-2-fluoroethoxy)methyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate?

The InChIKey is YPEOHYPTYUXHAK-XTXBQTQWSA-N. The full InChI is InChI=1S/C25H38FN3O6/c1-5-25(6-2,24(31)34-7-3)28-22(30)20-8-9-21(29-13-19(14-29)32-4)23(27-20)35-16-18-12-17(18)15-33-11-10-26/h8-9,17-19H,5-7,10-16H2,1-4H3,(H,28,30)/t17-,18-/m1/s1/i10D2.

What are the key properties of ethyl 2-[[6-[[(1S,2S)-2-[(2,2-dideuterio-2-fluoroethoxy)methyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate?

ethyl 2-[[6-[[(1S,2S)-2-[(2,2-dideuterio-2-fluoroethoxy)methyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate has a molecular weight of 497.60 g/mol, XLogP of 2.77, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-[[(1S,2S)-2-[(2,2-dideuterio-2-fluoroethoxy)methyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate is sourced from PubChem (CID 171472425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).