ethyl 2-ethyl-2-[[6-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate

C23H34FN3O5 — CID 146289162

IUPACethyl 2-ethyl-2-[[6-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate
SMILESCCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(OC)C2)c(OC[C@H]2C[C@@H]2CF)n1
InChIInChI=1S/C23H34FN3O5/c1-5-23(6-2,22(29)31-7-3)26-20(28)18-8-9-19(27-12-17(13-27)30-4)21(25-18)32-14-16-10-15(16)11-24/h8-9,15-17H,5-7,10-14H2,1-4H3,(H,26,28)/t15-,16-/m1/s1
InChIKeyAITLUAMDILBNEC-HZPDHXFCSA-N
MW451.54 g/mol
LogP2.75
Rot. Bonds12

About ethyl 2-ethyl-2-[[6-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate

ethyl 2-ethyl-2-[[6-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate (PubChem CID 146289162) has the molecular formula C23H34FN3O5 and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl 2-ethyl-2-[[6-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-[[6-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate
PubChem CID146289162
Molecular FormulaC23H34FN3O5
Molecular Weight451.54 g/mol
Exact Mass451.25
IUPAC Nameethyl 2-ethyl-2-[[6-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate
SMILESCCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(OC)C2)c(OC[C@H]2C[C@@H]2CF)n1
InChIInChI=1S/C23H34FN3O5/c1-5-23(6-2,22(29)31-7-3)26-20(28)18-8-9-19(27-12-17(13-27)30-4)21(25-18)32-14-16-10-15(16)11-24/h8-9,15-17H,5-7,10-14H2,1-4H3,(H,26,28)/t15-,16-/m1/s1
InChIKeyAITLUAMDILBNEC-HZPDHXFCSA-N
XLogP2.75
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-[[6-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate?
The IUPAC name of ethyl 2-ethyl-2-[[6-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate (CID 146289162) is ethyl 2-ethyl-2-[[6-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-[[6-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 2-ethyl-2-[[6-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate is CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(OC)C2)c(OC[C@H]2C[C@@H]2CF)n1.
What is the InChIKey of ethyl 2-ethyl-2-[[6-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate?
The InChIKey is AITLUAMDILBNEC-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H34FN3O5/c1-5-23(6-2,22(29)31-7-3)26-20(28)18-8-9-19(27-12-17(13-27)30-4)21(25-18)32-14-16-10-15(16)11-24/h8-9,15-17H,5-7,10-14H2,1-4H3,(H,26,28)/t15-,16-/m1/s1.
What are the key properties of ethyl 2-ethyl-2-[[6-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate?
ethyl 2-ethyl-2-[[6-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate has a molecular weight of 451.54 g/mol, XLogP of 2.75, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-[[6-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 146289162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).