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

C23H34FN3O4 — CID 155682102

IUPACethyl 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
InChIInChI=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
InChIKeyFXDRWRPXHQWZSX-XUWBISKJSA-N
MW437.55 g/mol
LogP3.52
Rot. Bonds12

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 Nameethyl 2-[[6-(cyclopropylmethoxy)-5-[3-(2,2-dideuterio-2-fluoroethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]-2-ethylbutanoate
PubChem CID155682102
Molecular FormulaC23H34FN3O4
Molecular Weight437.55 g/mol
Exact Mass437.27
IUPAC Nameethyl 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
InChIInChI=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
InChIKeyFXDRWRPXHQWZSX-XUWBISKJSA-N
XLogP3.52
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).