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

C23H34FN3O5 — CID 146289269

IUPACethyl 2-ethyl-2-[[6-[[(1R,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-CVEARBPZSA-N
MW451.54 g/mol
LogP2.75
Rot. Bonds12

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

ethyl 2-ethyl-2-[[6-[[(1R,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate (PubChem CID 146289269) has the molecular formula C23H34FN3O5 and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl 2-ethyl-2-[[6-[[(1R,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-[[6-[[(1R,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate
PubChem CID146289269
Molecular FormulaC23H34FN3O5
Molecular Weight451.54 g/mol
Exact Mass451.25
IUPAC Nameethyl 2-ethyl-2-[[6-[[(1R,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-CVEARBPZSA-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

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

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Related Compounds

[6-Cyclopropylmethoxy-5-(3,3-difluoro-azetidin-1-yl)-pyridin-2-yl]-(2,2-dimethyl-pyrrolidin-1-yl)-methanone
CID 76283339
(1,1,2,2,3,3-hexadeuterio-3-(18F)fluoropropyl) 2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate
CID 156273653
6-Cyclopropylmethoxy-5-(3,3-difluoro-azetidin-1-yl)-pyridine-2-carboxylic acid (1-ethyl-1-methylcarbamoyl-propyl)-amide
CID 71113198
6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide
CID 118418663
N-[3-(2-amino-2-oxoethyl)oxetan-3-yl]-6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide
CID 118418664
6-(cyclopropylmethoxy)-N-[3-(3-fluoroazetidine-1-carbonyl)pentan-3-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide
CID 118418666
Ethyl 2-(6-(Cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)picolinamido)-2-ethylbutanoate
CID 118418701
6-(cyclopropylmethoxy)-N-[3-(3-fluoropropylcarbamoyl)pentan-3-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide
CID 118418707
6-(cyclopropylmethoxy)-N-[3-(2-fluoroethylcarbamoyl)pentan-3-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide
CID 118418720
2-Ethyl-2-{[6-(tetrahydro-pyran-4-ylmethoxy)-5-trifluoromethyl-pyridine-2-carbonyl]-amino}-butyric acid methyl ester
CID 71087415
6-Cyclopropylmethoxy-5-(3,3-difluoro-azetidin-1-yl)-pyridine-2-carboxylic acid ((S)-1-carbamoyl-3-methyl-butyl)-amide
CID 71105611
N-[1-(2-Amino-2-oxoethyl)cyclobutyl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide
CID 76287670

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-[[6-[[(1R,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate?
The IUPAC name of ethyl 2-ethyl-2-[[6-[[(1R,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate (CID 146289269) is ethyl 2-ethyl-2-[[6-[[(1R,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-[[(1R,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 2-ethyl-2-[[6-[[(1R,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-[[(1R,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate?
The InChIKey is AITLUAMDILBNEC-CVEARBPZSA-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-[[(1R,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate?
ethyl 2-ethyl-2-[[6-[[(1R,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-[[(1R,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 146289269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).