ethyl 2-[[6-(cyclopropylmethoxy)-5-[3-(2,2-dideuterio-2-fluoroethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]-2-ethylbutanoate

C23H34FN3O4 — CID 155682102

About ethyl 2-[[6-(cyclopropylmethoxy)-5-[3-(2,2-dideuterio-2-fluoroethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]-2-ethylbutanoate

ethyl 2-[[6-(cyclopropylmethoxy)-5-[3-(2,2-dideuterio-2-fluoroethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]-2-ethylbutanoate (PubChem CID 155682102) has the molecular formula C23H34FN3O4 and a molecular weight of 437.55 g/mol. Its IUPAC name is ethyl 2-[[6-(cyclopropylmethoxy)-5-[3-(2,2-dideuterio-2-fluoroethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]-2-ethylbutanoate.

Molecular Properties

• Compound Name: ethyl 2-[[6-(cyclopropylmethoxy)-5-[3-(2,2-dideuterio-2-fluoroethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]-2-ethylbutanoate
• PubChem CID: 155682102
• Molecular Formula: C23H34FN3O4
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.27
• IUPAC Name: ethyl 2-[[6-(cyclopropylmethoxy)-5-[3-(2,2-dideuterio-2-fluoroethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]-2-ethylbutanoate
• SMILES: [2H]C([2H])(F)CC1CN(c2ccc(C(=O)NC(CC)(CC)C(=O)OCC)nc2OCC2CC2)C1
• InChI: InChI=1S/C23H34FN3O4/c1-4-23(5-2,22(29)30-6-3)26-20(28)18-9-10-19(27-13-17(14-27)11-12-24)21(25-18)31-15-16-7-8-16/h9-10,16-17H,4-8,11-15H2,1-3H3,(H,26,28)/i12D2
• InChIKey: FXDRWRPXHQWZSX-XUWBISKJSA-N
• XLogP: 3.52
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(cyclopropylmethoxy)-5-[3-(2,2-dideuterio-2-fluoroethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]-2-ethylbutanoate?

The IUPAC name of ethyl 2-[[6-(cyclopropylmethoxy)-5-[3-(2,2-dideuterio-2-fluoroethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]-2-ethylbutanoate (CID 155682102) is ethyl 2-[[6-(cyclopropylmethoxy)-5-[3-(2,2-dideuterio-2-fluoroethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]-2-ethylbutanoate.

What is the SMILES notation for ethyl 2-[[6-(cyclopropylmethoxy)-5-[3-(2,2-dideuterio-2-fluoroethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]-2-ethylbutanoate?

The canonical SMILES for ethyl 2-[[6-(cyclopropylmethoxy)-5-[3-(2,2-dideuterio-2-fluoroethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]-2-ethylbutanoate is [2H]C([2H])(F)CC1CN(c2ccc(C(=O)NC(CC)(CC)C(=O)OCC)nc2OCC2CC2)C1.

What is the InChIKey of ethyl 2-[[6-(cyclopropylmethoxy)-5-[3-(2,2-dideuterio-2-fluoroethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]-2-ethylbutanoate?

The InChIKey is FXDRWRPXHQWZSX-XUWBISKJSA-N. The full InChI is InChI=1S/C23H34FN3O4/c1-4-23(5-2,22(29)30-6-3)26-20(28)18-9-10-19(27-13-17(14-27)11-12-24)21(25-18)31-15-16-7-8-16/h9-10,16-17H,4-8,11-15H2,1-3H3,(H,26,28)/i12D2.

What are the key properties of ethyl 2-[[6-(cyclopropylmethoxy)-5-[3-(2,2-dideuterio-2-fluoroethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]-2-ethylbutanoate?

ethyl 2-[[6-(cyclopropylmethoxy)-5-[3-(2,2-dideuterio-2-fluoroethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]-2-ethylbutanoate has a molecular weight of 437.55 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-(cyclopropylmethoxy)-5-[3-(2,2-dideuterio-2-fluoroethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]-2-ethylbutanoate is sourced from PubChem (CID 155682102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).